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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-115.093250
Energy at 298.15K 
HF Energy-115.093250
Nuclear repulsion energy40.837300
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4171 3773 56.12 63.24 0.20 0.33
2 A' 3247 2937 40.13 63.89 0.48 0.65
3 A' 3142 2843 68.43 167.09 0.03 0.06
4 A' 1629 1473 4.91 4.39 0.74 0.85
5 A' 1607 1453 5.90 0.71 0.25 0.41
6 A' 1477 1336 37.47 0.74 0.62 0.77
7 A' 1168 1057 77.56 8.93 0.29 0.45
8 A' 1152 1042 69.03 0.17 0.44 0.61
9 A" 3186 2882 72.66 57.53 0.75 0.86
10 A" 1620 1466 2.93 4.51 0.75 0.86
11 A" 1278 1156 2.43 1.00 0.75 0.86
12 A" 308 278 120.51 0.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11992.2 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 10848.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/daug-cc-pVTZ
ABC
4.39859 0.84793 0.81956

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability