The Fourier transform infrared (FTIR) spectrum of the formaldoxime isotopologue ¹²CD₂NOH was recorded in the 500–3700 cm⁻¹ region with a resolution of 0.50 cm⁻¹ to identify its fundamental, overtone and combination bands and to measure their relative infrared (IR) band intensities. Furthermore, the high-resolution (0.00096 cm⁻¹) FTIR spectrum of ${\nu }_{12}$ and ${\nu }_9$ bands of ¹²CD₂NOH was recorded in Australian Synchrotron in the 300–510 cm⁻¹ region for a rovibrational analysis. A total of 1060 IR transitions of the C-type ${\nu }_{12}$ band were fitted using the Watson's A-reduced Hamiltonian in the I^r representation with a root-mean-square (rms) deviation of 0.000524 cm⁻¹. From the rovibrational analysis, the $v_{12}$ = 1 state rovibrational constants up to all 5 quartic centrifugal distortion terms were derived for the first time. The band center of the ${\nu }_{12}$ band of ¹²CD₂NOH was found to be 391.214740(46) cm⁻¹. The ground state rovibrational constants up to all 5 quartic terms were determined for the first time by the fitting of 423 ground state combination differences (GSCDs) derived from the IR transitions of the ${\nu }_{12}$ band of ¹²CD₂NOH of this work. The rms deviation of the GSCD fit was 0.000473 cm⁻¹ using the Watson’s A-reduced Hamiltonian in the I^r representation. Furthermore, a total of 724 IR transitions of the predominantly B-type ${\nu }_9$ band of ¹²CD₂NOH were fitted with a rms deviation of 0.000360 cm⁻¹ to derive the band center at 465.151277(39) cm⁻¹ and rovibrational constants of the $v_9$ = 1 state up to 4 quartic terms for the first time. Additionally, all 3 rotational constants and 5 quartic centrifugal distortion terms of the ground state and 3 rotational constants of the $v_{12}$ = 1 and $v_9$ = 1 states of ¹²CD₂NOH were computed from theoretical anharmonic calculations at 2 different levels of theory, B3LYP and MP2 with the cc-pVTZ basis set, for comparison with the experimental results. Close agreement was found for the calculated and experimental rotational constants of ¹²CD₂NOH for the ground, $v_{12}$ = 1 and $v_9$ = 1 states. The vibrational frequencies (cm⁻¹) of 12 fundamental bands of ¹²CD₂NOH in the 300–3700 cm⁻¹ region, and their IR band intensities (km/mol) were also calculated using B3LYP and MP2 with the cc-pVTZ basis set, and they were compared with the respective experimental data.

^{甲醛肟同位素体12} CD ₂ NOH的傅里叶变换红外 (FTIR) 光谱记录在 500–3700 cm ^-1区域，分辨率为 0.50 cm ^-1，以识别其基频、泛音和组合频带并测量它们的相对红外光谱(IR) 谱带强度。此外，高分辨率（0.00096 cm ^-1）FTIR光谱${\nu }_{12}$和${\nu }_9$在澳大利亚同步加速器中记录了¹² CD ₂ NOH的带在 300-510 cm ^-1区域用于振动分析。C型总共1060个IR转换${\nu }_{12}$带使用I ^r表示中的Watson A-约简哈密顿量进行拟合，均方根(rms)偏差为0.000524 cm ^-1。由振动分析可知，$v_{12}$ 首次推导了所有 5 个四次离心畸变项的 = 1 态旋转常数。乐队中心${\nu }_{12}$发现¹² CD ₂ NOH的谱带为391.214740(46) cm ^-1。首次通过拟合从 IR 跃迁导出的 423 个基态组合差 (GSCD) 确定了高达所有 5 个四次项的基态振动常数。${\nu }_{12}$本作品的^12张CD ₂ NOH乐队。使用I ^r表示中的沃森A简化哈密顿量，GSCD 拟合的均方根偏差为 0.000473 cm ^-1。此外，主要B型的总共 724 个 IR 跃迁${\nu }_9$¹² CD ₂ NOH的谱带采用 0.000360 cm ^-1的均方根偏差进行拟合，得出 465.151277(39) cm ^-1处的谱带中心以及 12 CD 2 NOH 的振动常数$v_9$ = 1 首次陈述最多 4 个四次项。此外，基态的所有 3 个旋转常数和 5 个四次离心畸变项以及基态的 3 个旋转常数$v_{12}$ = 1 和$v_9$^{= 1 12} CD ₂ NOH 的状态是根据 2 个不同理论水平（B3LYP 和 MP2）以及 cc-pVTZ 基组的理论非谐计算计算出来的，以便与实验结果进行比较。地面¹² CD _{2 NOH}的计算旋转常数和实验旋转常数非常一致，$v_{12}$ = 1 和$v_9$ = 1 个状态。还使用B3LYP和MP2在cc-pVTZ基础上计算了¹² CD ₂ NOH在300–3700 cm ^-1区域的12个基带的振动频率（cm ^-1 ）及其IR带强度（km/mol）设定，并与各自的实验数据进行比较。