The harmonic vibrational frequencies of the cis-enol forms of some of β-diketones with different substitution in beta position, vis. H, CH3, and Ph ring, as the symmetric and asymmetric molecules, were calculated using density functional theory (DFT) at the B3LYP/6–311++G(d,p) level of theory. The results of DFT calculations were used to obtain the potential energy distribution (PED) by VEDA software. The PED results compared with the Gauss View animation, as our reassignments, and the experimental IR shifts upon deuteration of hydrogen in the OH and CHα. According to our study, the PED contributions, Gauss View animation and observed shifts show similar results for most of the bands which are not coupled with the OH and/or CHα bending, such as asymmetric and symmetric CH₃ stretching and in-plane deformations, CH₃ rocking vibrations and 8a, 19b, 9a, 15, 18a, and 12 motions of the phenyl ring. The largest discrepancies were observed in the 1700-1000 cm⁻¹ region, likely due to the coupling with the OH and CHα in-plane bending vibrations, such as νaC = C–C = Ο, νsC = C–C = Ο and δOH. Furthermore, the calculated PED contributions by VEDA software do not well define the vibrational contributions to those groups in the molecule that are directly involved in the intramolecular hydrogen bond and the observed failure of the VEDA procedure is possibly due to inappropriateness of the default options.

一些β-二酮的顺式烯醇形式的谐波振动频率在β位具有不同的取代，可见。H、CH3 和 Ph 环作为对称和不对称分子，使用密度泛函理论 (DFT) 在 B3LYP/6-311++G(d,p) 理论水平计算。DFT计算的结果用于通过VEDA软件获得势能分布（PED）。PED 结果与 Gauss View 动画进行比较，作为我们的重新分配，实验 IR 在 OH 和 CHα 中的氢氘化时发生了变化。根据我们的研究，对于大多数不与 OH 和/或 CHα 弯曲耦合的波段，如不对称和对称 CH，PED 贡献、高斯视图动画和观察到的偏移显示出相似的结果_{3 次}拉伸和面内变形、CH ₃摇摆振动和苯环的 8a、19b、9a、15、18a 和 12 次运动。在 1700-1000 cm ^-1区域观察到最大的差异，可能是由于与 OH 和 CHα 面内弯曲振动的耦合，例如 νaC = C–C = Ο、νsC = C–C = Ο 和 δOH . 此外，VEDA 软件计算的 PED 贡献并没有很好地定义对分子中直接参与分子内氢键的那些基团的振动贡献，观察到的 VEDA 程序失败可能是由于默认选项的不合适。