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

using model chemistry: CCSD(T)=FULL/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)=FULL/TZVP
 hartrees
Energy at 0K-115.517070
Energy at 298.15K-115.521234
HF Energy-115.086332
Nuclear repulsion energy40.242295
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/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' 3857 3687        
2 A' 3149 3011        
3 A' 3021 2888        
4 A' 1528 1461        
5 A' 1514 1447        
6 A' 1394 1333        
7 A' 1095 1047        
8 A' 1065 1018        
9 A" 3078 2943        
10 A" 1503 1437        
11 A" 1195 1142        
12 A" 331 316        

Unscaled Zero Point Vibrational Energy (zpe) 11364.3 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10864.3 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/TZVP
ABC
4.26167 0.82475 0.79544

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.665 0.000
O2 -0.047 -0.759 0.000
H3 -1.090 0.980 0.000
H4 0.440 1.076 0.891
H5 0.440 1.076 -0.891
H6 0.872 -1.043 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42421.08921.09561.09561.9395
O21.42422.02782.09752.09750.9621
H31.08922.02781.77281.77282.8180
H41.09562.09751.77281.78262.3390
H51.09562.09751.77281.78262.3390
H61.93950.96212.81802.33902.3390

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 107.150 O2 C1 H3 106.813
O2 C1 H4 112.034 O2 C1 H5 112.034
H3 C1 H4 108.471 H3 C1 H5 108.471
H4 C1 H5 108.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability