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

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-115.596944
Energy at 298.15K-115.601057
HF Energy-115.092213
Nuclear repulsion energy40.345678
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)=FULL/aug-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' 3865 3725        
2 A' 3129 3015        
3 A' 3029 2919        
4 A' 1534 1479        
5 A' 1491 1437        
6 A' 1384 1334        
7 A' 1089 1049        
8 A' 1061 1022        
9 A" 3069 2958        
10 A" 1525 1469        
11 A" 1190 1147        
12 A" 288 278        

Unscaled Zero Point Vibrational Energy (zpe) 11326.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 10915.2 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)=FULL/aug-cc-pVTZ
ABC
4.29109 0.82828 0.79944

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.664 0.000
O2 -0.047 -0.756 0.000
H3 -1.088 0.977 0.000
H4 0.438 1.071 0.890
H5 0.438 1.071 -0.890
H6 0.865 -1.054 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42051.08701.09221.09221.9449
O21.42052.02212.08962.08960.9586
H31.08702.02211.76881.76882.8173
H41.09222.08961.76881.78032.3431
H51.09222.08961.76881.78032.3431
H61.94490.95862.81732.34312.3431

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 108.096 O2 C1 H3 106.743
O2 C1 H4 111.870 O2 C1 H5 111.870
H3 C1 H4 108.525 H3 C1 H5 108.525
H4 C1 H5 109.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability