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(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-115.550786
Energy at 298.15K-115.554923
HF Energy-115.089108
Nuclear repulsion energy40.309669
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)/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' 3865 3767        
2 A' 3128 3049        
3 A' 3009 2933        
4 A' 1523 1485        
5 A' 1488 1451        
6 A' 1394 1359        
7 A' 1096 1069        
8 A' 1066 1039        
9 A" 3064 2987        
10 A" 1508 1470        
11 A" 1180 1150        
12 A" 308 300        

Unscaled Zero Point Vibrational Energy (zpe) 11313.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 11028.6 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)/cc-pVTZ
ABC
4.28176 0.82721 0.79811

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.662 0.000
O2 -0.047 -0.758 0.000
H3 -1.089 0.979 0.000
H4 0.437 1.078 0.890
H5 0.437 1.078 -0.890
H6 0.869 -1.045 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42061.08891.09491.09491.9374
O21.42062.02562.09692.09690.9595
H31.08892.02561.76891.76892.8157
H41.09492.09691.76891.78032.3420
H51.09492.09691.76891.78032.3420
H61.93740.95952.81572.34202.3420

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 107.386 O2 C1 H3 106.895
O2 C1 H4 112.299 O2 C1 H5 112.299
H3 C1 H4 108.197 H3 C1 H5 108.197
H4 C1 H5 108.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability