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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-115.456289
Energy at 298.15K-115.460416
HF Energy-115.060278
Nuclear repulsion energy39.865170
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 QCISD(T)/aug-cc-pVDZ
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' 3816 3731        
2 A' 3127 3057        
3 A' 3001 2935        
4 A' 1491 1458        
5 A' 1457 1424        
6 A' 1372 1342        
7 A' 1067 1043        
8 A' 1037 1014        
9 A" 3066 2998        
10 A" 1480 1447        
11 A" 1159 1133        
12 A" 311 304        

Unscaled Zero Point Vibrational Energy (zpe) 11191.7 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 10943.2 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 QCISD(T)/aug-cc-pVDZ
ABC
4.17433 0.80897 0.78085

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.672 0.000
O2 -0.047 -0.766 0.000
H3 -1.104 0.983 0.000
H4 0.444 1.085 0.903
H5 0.444 1.085 -0.903
H6 0.873 -1.061 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.43791.10201.10771.10771.9621
O21.43792.04382.11692.11690.9664
H31.10202.04381.79521.79522.8440
H41.10772.11691.79521.80632.3671
H51.10772.11691.79521.80632.3671
H61.96210.96642.84402.36712.3671

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 107.775 O2 C1 H3 106.408
O2 C1 H4 111.872 O2 C1 H5 111.872
H3 C1 H4 108.661 H3 C1 H5 108.661
H4 C1 H5 109.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability