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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-115.405269
Energy at 298.15K-115.409449
HF Energy-115.045773
Nuclear repulsion energy40.293273
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/6-31G**
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' 3913 3684 15.32      
2 A' 3204 3017 35.85      
3 A' 3070 2890 54.84      
4 A' 1573 1481 3.23      
5 A' 1537 1446 9.68      
6 A' 1418 1335 30.28      
7 A' 1114 1048 7.80      
8 A' 1085 1022 108.15      
9 A" 3129 2946 77.28      
10 A" 1557 1465 0.89      
11 A" 1206 1135 1.74      
12 A" 341 321 128.50      

Unscaled Zero Point Vibrational Energy (zpe) 11572.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 10894.5 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/6-31G**
ABC
4.28042 0.82682 0.79736

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

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 0.975 0.000
H4 0.438 1.079 0.889
H5 0.438 1.079 -0.889
H6 0.870 -1.048 0.000

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5 H6
C11.42121.08801.09471.09471.9414
O21.42122.02232.09792.09790.9617
H31.08802.02231.77001.77002.8163
H41.09472.09791.77001.77782.3459
H51.09472.09791.77001.77782.3459
H61.94140.96172.81632.34592.3459

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 107.551 O2 C1 H3 106.654
O2 C1 H4 112.351 O2 C1 H5 112.351
H3 C1 H4 108.373 H3 C1 H5 108.373
H4 C1 H5 108.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability