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

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-115.415439
Energy at 298.15K 
HF Energy-115.051419
Nuclear repulsion energy40.226435
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/6-31+G**
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' 3915 3656 25.56      
2 A' 3215 3002 28.72      
3 A' 3081 2877 59.91      
4 A' 1561 1457 3.75      
5 A' 1526 1425 9.14      
6 A' 1392 1300 24.00      
7 A' 1096 1023 10.12      
8 A' 1075 1004 114.79      
9 A" 3146 2937 59.53      
10 A" 1548 1445 1.59      
11 A" 1201 1121 1.26      
12 A" 318 297 140.80      

Unscaled Zero Point Vibrational Energy (zpe) 11535.9 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10772.2 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/6-31+G**
ABC
4.27773 0.82258 0.79398

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability