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

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-115.375004
Energy at 298.15K-115.379188
HF Energy-115.034075
Nuclear repulsion energy40.175127
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/6-31G*
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' 3776 3586 14.79      
2 A' 3169 3010 31.62      
3 A' 3038 2885 50.26      
4 A' 1563 1485 3.23      
5 A' 1530 1453 6.11      
6 A' 1425 1354 32.63      
7 A' 1113 1058 6.89      
8 A' 1088 1033 108.02      
9 A" 3092 2937 71.50      
10 A" 1550 1472 1.76      
11 A" 1200 1139 0.97      
12 A" 350 332 134.98      

Unscaled Zero Point Vibrational Energy (zpe) 11446.4 cm-1
Scaled (by 0.9498) 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/6-31G*
ABC
4.22945 0.82465 0.79501

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.046 0.661 0.000
O2 -0.046 -0.757 0.000
H3 -1.095 0.972 0.000
H4 0.437 1.086 0.894
H5 0.437 1.086 -0.894
H6 0.873 -1.060 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.41801.09351.10101.10101.9513
O21.41802.02182.10412.10410.9679
H31.09352.02181.77691.77692.8285
H41.10102.10411.77691.78732.3650
H51.10102.10411.77691.78732.3650
H61.95130.96792.82852.36502.3650

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 108.255 O2 C1 H3 106.508
O2 C1 H4 112.683 O2 C1 H5 112.683
H3 C1 H4 108.125 H3 C1 H5 108.125
H4 C1 H5 108.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability