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

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-115.389843
Energy at 298.15K-115.394029
HF Energy-115.045836
Nuclear repulsion energy40.354537
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 MP2=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3916 3659 21.73 67.38 0.28 0.44
2 A' 3245 3033 30.19 60.40 0.60 0.75
3 A' 3097 2894 52.63 111.09 0.05 0.09
4 A' 1580 1476 3.28 18.03 0.74 0.85
5 A' 1540 1439 8.89 7.33 0.67 0.80
6 A' 1409 1317 25.84 4.51 0.74 0.85
7 A' 1119 1045 7.71 7.57 0.41 0.59
8 A' 1084 1013 112.09 0.83 0.51 0.68
9 A" 3170 2962 68.75 58.13 0.75 0.86
10 A" 1565 1462 1.26 19.23 0.75 0.86
11 A" 1209 1130 1.11 7.52 0.75 0.86
12 A" 346 323 130.19 3.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11640.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10876.4 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 MP2=FULL/6-31G**
ABC
4.29690 0.82934 0.79971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.662 0.000
O2 -0.047 -0.757 0.000
H3 -1.087 0.970 0.000
H4 0.435 1.080 0.887
H5 0.435 1.080 -0.887
H6 0.872 -1.044 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41921.08521.09201.09201.9377
O21.41922.01672.09562.09560.9621
H31.08522.01671.76481.76482.8099
H41.09202.09561.76481.77362.3427
H51.09202.09561.76481.77362.3427
H61.93770.96212.80992.34272.3427

picture of Methyl alcohol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H6 107.364 O2 C1 H3 106.503
O2 C1 H4 112.479 O2 C1 H5 112.479
H3 C1 H4 108.304 H3 C1 H5 108.304
H4 C1 H5 108.601
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability