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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-115.361781
Energy at 298.15K-115.365965
HF Energy-115.034354
Nuclear repulsion energy40.234234
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 MP3/6-31G*
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' 3829 3594 19.23      
2 A' 3204 3007 29.58      
3 A' 3071 2883 47.33      
4 A' 1573 1476 3.29      
5 A' 1539 1445 5.53      
6 A' 1432 1344 33.75      
7 A' 1124 1055 17.86      
8 A' 1095 1028 97.83      
9 A" 3130 2938 67.60      
10 A" 1560 1464 2.04      
11 A" 1206 1132 0.95      
12 A" 346 325 136.56      

Unscaled Zero Point Vibrational Energy (zpe) 11554.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10845.2 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 MP3/6-31G*
ABC
4.24753 0.82640 0.79687

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.664 0.000
O2 -0.047 -0.757 0.000
H3 -1.093 0.974 0.000
H4 0.439 1.079 0.893
H5 0.439 1.079 -0.893
H6 0.874 -1.052 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42101.09101.09781.09781.9474
O21.42102.02262.09862.09860.9673
H31.09102.02261.77601.77602.8239
H41.09782.09861.77601.78542.3509
H51.09782.09861.77601.78542.3509
H61.94740.96732.82392.35092.3509

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 107.738 O2 C1 H3 106.515
O2 C1 H4 112.216 O2 C1 H5 112.216
H3 C1 H4 108.464 H3 C1 H5 108.464
H4 C1 H5 108.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability