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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-115.461184
Energy at 298.15K-115.465314
HF Energy-115.060448
Nuclear repulsion energy39.907228
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-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' 3822 3712        
2 A' 3133 3043        
3 A' 3007 2921        
4 A' 1494 1451        
5 A' 1461 1419        
6 A' 1374 1335        
7 A' 1070 1039        
8 A' 1041 1011        
9 A" 3072 2984        
10 A" 1483 1440        
11 A" 1163 1129        
12 A" 312 303        

Unscaled Zero Point Vibrational Energy (zpe) 11215.2 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 10892.2 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-pVDZ
ABC
4.18341 0.81076 0.78258

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.671 0.000
O2 -0.047 -0.765 0.000
H3 -1.103 0.983 0.000
H4 0.444 1.084 0.902
H5 0.444 1.084 -0.902
H6 0.872 -1.060 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.43601.10101.10671.10671.9604
O21.43602.04202.11482.11480.9657
H31.10102.04201.79311.79312.8420
H41.10672.11481.79311.80432.3655
H51.10672.11481.79311.80432.3655
H61.96040.96572.84202.36552.3655

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 107.817 O2 C1 H3 106.450
O2 C1 H4 111.896 O2 C1 H5 111.896
H3 C1 H4 108.627 H3 C1 H5 108.627
H4 C1 H5 109.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability