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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-115.449192
Energy at 298.15K-115.453365
HF Energy-115.053791
Nuclear repulsion energy40.402807
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 MP2/6-31G(2df,p)
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' 3903 3687 31.83      
2 A' 3208 3030 21.43      
3 A' 3071 2900 44.03      
4 A' 1551 1465 3.11      
5 A' 1516 1431 3.88      
6 A' 1407 1328 25.59      
7 A' 1117 1055 7.38      
8 A' 1080 1020 101.61      
9 A" 3140 2965 51.07      
10 A" 1536 1451 1.90      
11 A" 1199 1132 0.61      
12 A" 335 317 110.22      

Unscaled Zero Point Vibrational Energy (zpe) 11530.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 10890.3 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 MP2/6-31G(2df,p)
ABC
4.28434 0.83277 0.80297

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.657 0.000
O2 -0.046 -0.755 0.000
H3 -1.090 0.968 0.000
H4 0.433 1.084 0.888
H5 0.433 1.084 -0.888
H6 0.868 -1.040 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41161.08911.09571.09571.9271
O21.41162.01412.09752.09750.9573
H31.08912.01411.76661.76662.8041
H41.09572.09751.76661.77602.3428
H51.09572.09751.76661.77602.3428
H61.92710.95732.80412.34282.3428

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 107.328 O2 C1 H3 106.592
O2 C1 H4 112.952 O2 C1 H5 112.952
H3 C1 H4 107.916 H3 C1 H5 107.916
H4 C1 H5 108.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability