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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-115.373910
Energy at 298.15K-115.378089
HF Energy-115.033709
Nuclear repulsion energy40.076479
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 MP4/6-31G*
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' 3754 3585        
2 A' 3163 3020        
3 A' 3022 2886        
4 A' 1556 1486        
5 A' 1521 1452        
6 A' 1416 1352        
7 A' 1100 1051        
8 A' 1073 1025        
9 A" 3081 2941        
10 A" 1543 1473        
11 A" 1190 1136        
12 A" 350 335        

Unscaled Zero Point Vibrational Energy (zpe) 11384.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 10869.7 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 MP4/6-31G*
ABC
4.21365 0.81998 0.79044

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.047 0.666 0.000
O2 -0.047 -0.761 0.000
H3 -1.097 0.974 0.000
H4 0.439 1.084 0.895
H5 0.439 1.084 -0.895
H6 0.881 -1.049 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42721.09421.10161.10161.9502
O21.42722.02842.10832.10830.9717
H31.09422.02841.78161.78162.8297
H41.10162.10831.78161.79092.3558
H51.10162.10831.78161.79092.3558
H61.95020.97172.82972.35582.3558

picture of Methyl alcohol state 1 conformation 1
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