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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-153.294815
Energy at 298.15K-153.299009
Nuclear repulsion energy70.419436
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 CID/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' 3883 3587 35.30      
2 A' 3365 3108 10.11      
3 A' 3317 3064 6.25      
4 A' 3264 3015 5.88      
5 A' 1813 1674 145.97      
6 A' 1525 1409 18.30      
7 A' 1420 1312 0.70      
8 A' 1392 1285 4.34      
9 A' 1184 1093 204.94      
10 A' 1006 929 10.09      
11 A' 509 471 14.33      
12 A" 1044 965 27.35      
13 A" 873 806 72.78      
14 A" 745 688 0.41      
15 A" 456 421 139.95      

Unscaled Zero Point Vibrational Energy (zpe) 12897.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 11913.8 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 CID/6-31G*
ABC
2.02563 0.35347 0.30095

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.209 -0.102 0.000
C2 0.000 0.442 0.000
O3 -1.190 -0.217 0.000
H4 1.364 -1.174 0.000
H5 2.086 0.526 0.000
H6 -0.161 1.512 0.000
H7 -1.023 -1.167 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.32652.40251.08281.07862.11712.4736
C21.32651.36082.11502.08791.08121.9073
O32.40251.36082.72753.35982.01210.9646
H41.08282.11502.72751.84723.08822.3870
H51.07862.08793.35981.84722.45373.5405
H62.11711.08122.01213.08822.45372.8142
H72.47361.90730.96462.38703.54052.8142

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.763 C1 C2 H6 122.796
C2 C1 H4 122.439 C2 C1 H5 120.133
C2 O3 H7 109.014 O3 C2 H6 110.440
H4 C1 H5 117.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability