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=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-115.565765
Energy at 298.15K-115.569914
HF Energy-115.089679
Nuclear repulsion energy40.532685
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=FULL/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' 3924 3721 29.43      
2 A' 3150 2986 27.31      
3 A' 3049 2891 53.71      
4 A' 1550 1470 3.58      
5 A' 1515 1436 4.37      
6 A' 1408 1335 28.41      
7 A' 1119 1061 19.88      
8 A' 1086 1029 92.89      
9 A" 3088 2928 57.05      
10 A" 1535 1455 1.98      
11 A" 1202 1140 1.13      
12 A" 309 293 109.99      

Unscaled Zero Point Vibrational Energy (zpe) 11467.0 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 10871.8 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=FULL/cc-pVTZ
ABC
4.32998 0.83669 0.80740

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.657 0.000
O2 -0.046 -0.752 0.000
H3 -1.083 0.973 0.000
H4 0.433 1.076 0.885
H5 0.433 1.076 -0.885
H6 0.860 -1.050 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.40871.08381.09011.09011.9328
O21.40872.01232.08632.08630.9542
H31.08382.01231.75851.75852.8051
H41.09012.08631.75851.76972.3419
H51.09012.08631.75851.76972.3419
H61.93280.95422.80512.34192.3419

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 108.225 O2 C1 H3 106.949
O2 C1 H4 112.593 O2 C1 H5 112.593
H3 C1 H4 107.986 H3 C1 H5 107.986
H4 C1 H5 108.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability