return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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/aug-cc-pVDZ
 hartrees
Energy at 0K-115.445298
Energy at 298.15K-115.449434
HF Energy-115.060765
Nuclear repulsion energy39.987374
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/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' 3858 3717 26.80      
2 A' 3144 3029 26.91      
3 A' 3024 2913 56.21      
4 A' 1504 1449 4.01      
5 A' 1472 1418 5.38      
6 A' 1385 1335 26.90      
7 A' 1081 1041 1.26      
8 A' 1059 1020 106.63      
9 A" 3086 2973 51.97      
10 A" 1492 1437 2.11      
11 A" 1172 1130 0.83      
12 A" 311 300 105.04      

Unscaled Zero Point Vibrational Energy (zpe) 11293.7 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 10880.4 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/aug-cc-pVDZ
ABC
4.19652 0.81447 0.78621

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.669 0.000
O2 -0.047 -0.762 0.000
H3 -1.101 0.984 0.000
H4 0.444 1.082 0.901
H5 0.444 1.082 -0.901
H6 0.869 -1.063 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.43171.10041.10591.10591.9590
O21.43172.04012.11042.11040.9637
H31.10042.04011.79171.79172.8408
H41.10592.11041.79171.80212.3642
H51.10592.11041.79171.80212.3642
H61.95900.96372.84082.36422.3642

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 108.142 O2 C1 H3 106.622
O2 C1 H4 111.892 O2 C1 H5 111.892
H3 C1 H4 108.592 H3 C1 H5 108.592
H4 C1 H5 109.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability