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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-153.368370
Energy at 298.15K-153.372523
HF Energy-152.899604
Nuclear repulsion energy70.211321
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 MP2=FULL/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' 3866 3613 31.68      
2 A' 3373 3151 7.24      
3 A' 3301 3084 7.26      
4 A' 3257 3044 4.98      
5 A' 1748 1634 123.32      
6 A' 1496 1398 18.79      
7 A' 1388 1297 1.89      
8 A' 1356 1267 4.22      
9 A' 1142 1067 183.73      
10 A' 982 917 8.78      
11 A' 495 462 13.92      
12 A" 1012 946 32.94      
13 A" 805 752 55.00      
14 A" 723 675 0.87      
15 A" 468 437 127.24      

Unscaled Zero Point Vibrational Energy (zpe) 12705.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 11872.2 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 MP2=FULL/6-31G**
ABC
2.01941 0.35054 0.29869

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.216 -0.108 0.000
C2 0.000 0.444 0.000
O3 -1.197 -0.213 0.000
H4 1.361 -1.178 0.000
H5 2.089 0.521 0.000
H6 -0.154 1.513 0.000
H7 -1.018 -1.163 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33532.41501.08021.07602.12252.4708
C21.33531.36512.11782.09021.08011.9019
O32.41501.36512.73423.36662.01620.9659
H41.08022.11782.73421.84883.08882.3800
H51.07602.09023.36661.84882.45263.5341
H62.12251.08012.01623.08882.45262.8113
H72.47081.90190.96592.38003.53412.8113

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.829 C1 C2 H6 122.630
C2 C1 H4 122.147 C2 C1 H5 119.797
C2 O3 H7 108.130 O3 C2 H6 110.540
H4 C1 H5 118.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability