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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-115.224905
Energy at 298.15K-115.229035
HF Energy-115.013082
Nuclear repulsion energy39.096084
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/SDD
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' 3682 3554 8.79 80.61 0.30 0.46
2 A' 3190 3080 34.68 56.64 0.59 0.74
3 A' 3021 2916 59.54 131.68 0.04 0.08
4 A' 1541 1487 5.22 17.58 0.75 0.86
5 A' 1500 1448 3.18 5.50 0.75 0.86
6 A' 1356 1309 19.38 9.08 0.72 0.84
7 A' 1060 1023 32.67 6.25 0.60 0.75
8 A' 963 929 83.80 11.41 0.24 0.39
9 A" 3113 3005 79.83 50.79 0.75 0.86
10 A" 1532 1479 4.47 18.93 0.75 0.86
11 A" 1145 1105 0.07 12.28 0.75 0.86
12 A" 335 324 184.63 5.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 11218.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 10829.1 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 MP2/SDD
ABC
4.17263 0.76589 0.74068

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.701 0.000
O2 -0.047 -0.783 0.000
H3 -1.107 0.983 0.000
H4 0.445 1.105 0.904
H5 0.445 1.105 -0.904
H6 0.871 -1.135 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.48441.09661.10471.10472.0534
O21.48442.05962.14972.14970.9832
H31.09662.05961.79921.79922.8981
H41.10472.14971.79921.80712.4528
H51.10472.14971.79921.80712.4528
H62.05340.98322.89812.45282.4528

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 111.001 O2 C1 H3 104.878
O2 C1 H4 111.411 O2 C1 H5 111.411
H3 C1 H4 109.638 H3 C1 H5 109.638
H4 C1 H5 109.752
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability