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

using model chemistry: HF/daug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-115.062703
Energy at 298.15K 
HF Energy-115.062703
Nuclear repulsion energy40.664438
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-pVDZ
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' 4178 3811 55.52 63.85 0.20 0.33
2 A' 3266 2979 41.39 63.46 0.51 0.68
3 A' 3152 2875 69.87 170.45 0.03 0.05
4 A' 1604 1463 4.99 4.60 0.74 0.85
5 A' 1579 1440 6.34 0.78 0.30 0.47
6 A' 1474 1344 39.74 0.64 0.61 0.76
7 A' 1162 1059 88.19 9.23 0.29 0.45
8 A' 1145 1044 52.06 0.42 0.36 0.53
9 A" 3206 2924 73.79 59.09 0.75 0.86
10 A" 1594 1454 2.96 4.72 0.75 0.86
11 A" 1263 1152 2.17 1.00 0.75 0.86
12 A" 316 288 119.88 0.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11969.9 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 10916.6 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-pVDZ
ABC
4.34325 0.84164 0.81346

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability