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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-114.632196
Energy at 298.15K-114.636394
HF Energy-114.395630
Nuclear repulsion energy39.190760
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 MP4/3-21G
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' 3453 3349        
2 A' 3115 3021        
3 A' 2986 2896        
4 A' 1595 1547        
5 A' 1530 1484        
6 A' 1410 1367        
7 A' 1082 1049        
8 A' 972 943        
9 A" 3025 2934        
10 A" 1579 1531        
11 A" 1161 1126        
12 A" 381 369        

Unscaled Zero Point Vibrational Energy (zpe) 11144.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 10807.9 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 MP4/3-21G
ABC
4.16547 0.77418 0.74615

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.048 0.690 0.000
O2 -0.048 -0.786 0.000
H3 -1.103 0.982 0.000
H4 0.434 1.119 0.895
H5 0.434 1.119 -0.895
H6 0.905 -1.074 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.47601.09531.10311.10312.0046
O21.47602.05902.15922.15920.9953
H31.09532.05901.78391.78392.8738
H41.10312.15921.78391.79002.4148
H51.10312.15921.78391.79002.4148
H62.00460.99532.87382.41482.4148

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 106.800 O2 C1 H3 105.448
O2 C1 H4 112.890 O2 C1 H5 112.890
H3 C1 H4 108.481 H3 C1 H5 108.481
H4 C1 H5 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability