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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-115.517475
Energy at 298.15K 
HF Energy-115.089272
Nuclear repulsion energy40.383098
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/cc-pVTZ
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' 3883 3686 35.62      
2 A' 3183 3022 23.87      
3 A' 3053 2899 52.87      
4 A' 1537 1459 3.68      
5 A' 1497 1421 4.22      
6 A' 1387 1317 23.20      
7 A' 1104 1048 4.91      
8 A' 1069 1015 109.21      
9 A" 3121 2963 51.46      
10 A" 1522 1445 2.04      
11 A" 1188 1128 0.72      
12 A" 309 293 108.73      

Unscaled Zero Point Vibrational Energy (zpe) 11425.4 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 10848.4 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/cc-pVTZ
ABC
4.30430 0.83002 0.80071

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

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 -1.086 0.975 0.000
H4 0.435 1.077 0.887
H5 0.435 1.077 -0.887
H6 0.869 -1.044 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41851.08551.09131.09131.9360
O21.41852.01992.09292.09290.9595
H31.08552.01991.76351.76352.8105
H41.09132.09291.76351.77442.3395
H51.09132.09291.76351.77442.3395
H61.93600.95952.81052.33952.3395

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 107.430 O2 C1 H3 106.785
O2 C1 H4 112.347 O2 C1 H5 112.347
H3 C1 H4 108.210 H3 C1 H5 108.210
H4 C1 H5 108.769
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability