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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-115.541580
Energy at 298.15K 
HF Energy-115.095080
Nuclear repulsion energy40.384680
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/Def2TZVPP
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' 3907 3907 29.52      
2 A' 3152 3152 26.77      
3 A' 3034 3034 52.34      
4 A' 1535 1535 3.64      
5 A' 1505 1505 4.66      
6 A' 1403 1403 26.13      
7 A' 1105 1105 3.58      
8 A' 1077 1077 110.14      
9 A" 3089 3089 54.60      
10 A" 1521 1521 1.92      
11 A" 1194 1194 0.95      
12 A" 301 301 111.35      

Unscaled Zero Point Vibrational Energy (zpe) 11411.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11411.7 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/Def2TZVPP
ABC
4.29867 0.82988 0.80094

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability