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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-115.481579
Energy at 298.15K-115.485742
HF Energy-115.086262
Nuclear repulsion energy40.218428
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 CCSD(T)/TZVP
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' 3855 3710        
2 A' 3150 3032        
3 A' 3021 2908        
4 A' 1527 1470        
5 A' 1513 1456        
6 A' 1394 1342        
7 A' 1094 1053        
8 A' 1063 1023        
9 A" 3078 2963        
10 A" 1502 1446        
11 A" 1193 1148        
12 A" 330 318        

Unscaled Zero Point Vibrational Energy (zpe) 11360.2 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10934.2 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 CCSD(T)/TZVP
ABC
4.25581 0.82374 0.79447

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.665 0.000
O2 -0.047 -0.760 0.000
H3 -1.091 0.980 0.000
H4 0.440 1.076 0.892
H5 0.440 1.076 -0.892
H6 0.872 -1.043 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42521.08991.09631.09631.9400
O21.42522.02902.09882.09880.9622
H31.08992.02901.77411.77412.8190
H41.09632.09881.77411.78392.3397
H51.09632.09881.77411.78392.3397
H61.94000.96222.81902.33972.3397

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 107.108 O2 C1 H3 106.796
O2 C1 H4 112.024 O2 C1 H5 112.024
H3 C1 H4 108.486 H3 C1 H5 108.486
H4 C1 H5 108.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability