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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-115.425366
Energy at 298.15K-115.429548
HF Energy-115.048280
Nuclear repulsion energy40.129561
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/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' 3842 3701        
2 A' 3141 3025        
3 A' 3003 2893        
4 A' 1509 1454        
5 A' 1486 1431        
6 A' 1406 1355        
7 A' 1103 1062        
8 A' 1075 1036        
9 A" 3060 2947        
10 A" 1492 1437        
11 A" 1173 1130        
12 A" 348 335        

Unscaled Zero Point Vibrational Energy (zpe) 11319.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10903.0 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/cc-pVDZ
ABC
4.18451 0.82492 0.79507

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.659 0.000
O2 -0.047 -0.760 0.000
H3 -1.102 0.983 0.000
H4 0.441 1.089 0.899
H5 0.441 1.089 -0.899
H6 0.880 -1.032 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41931.10321.11051.11051.9280
O21.41932.03742.11422.11420.9660
H31.10322.03741.78921.78922.8258
H41.11052.11421.78921.79892.3453
H51.11052.11421.78921.79892.3453
H61.92800.96602.82582.34532.3453

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 106.302 O2 C1 H3 107.084
O2 C1 H4 112.818 O2 C1 H5 112.818
H3 C1 H4 107.855 H3 C1 H5 107.855
H4 C1 H5 108.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability