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

using model chemistry: QCISD(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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-115.551125
Energy at 298.15K-115.555261
HF Energy-115.089084
Nuclear repulsion energy40.301759
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 QCISD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3862 3664        
2 A' 3127 2966        
3 A' 3007 2853        
4 A' 1523 1444        
5 A' 1487 1411        
6 A' 1394 1322        
7 A' 1095 1039        
8 A' 1064 1010        
9 A" 3062 2905        
10 A" 1508 1430        
11 A" 1179 1119        
12 A" 308 292        

Unscaled Zero Point Vibrational Energy (zpe) 11307.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 10726.6 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 QCISD(T)/cc-pVTZ
ABC
4.28043 0.82684 0.79775

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.663 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
C11.42101.08901.09501.09501.9375
O21.42102.02592.09742.09740.9597
H31.08902.02591.76911.76912.8159
H41.09502.09741.76911.78052.3422
H51.09502.09741.76911.78052.3422
H61.93750.95972.81592.34222.3422

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 107.361 O2 C1 H3 106.884
O2 C1 H4 112.298 O2 C1 H5 112.298
H3 C1 H4 108.202 H3 C1 H5 108.202
H4 C1 H5 108.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability