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All results from a given calculation for CH2CHOH (ethenol)

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-153.383639
Energy at 298.15K-153.387773
Nuclear repulsion energy70.089082
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' 3886 3659 25.24      
2 A' 3336 3141 11.91      
3 A' 3279 3087 7.57      
4 A' 3230 3040 5.92      
5 A' 1758 1655 119.54      
6 A' 1498 1410 19.37      
7 A' 1389 1308 0.59      
8 A' 1359 1279 5.15      
9 A' 1146 1079 176.25      
10 A' 981 924 12.08      
11 A' 494 465 14.09      
12 A" 1004 945 29.55      
13 A" 819 771 51.41      
14 A" 715 673 0.75      
15 A" 444 418 128.53      

Unscaled Zero Point Vibrational Energy (zpe) 12669.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 11926.7 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 QCISD/6-31G**
ABC
2.00817 0.34950 0.29769

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 1.217 -0.106 0.000
C2 0.000 0.446 0.000
O3 -1.198 -0.217 0.000
H4 1.365 -1.178 0.000
H5 2.094 0.522 0.000
H6 -0.158 1.516 0.000
H7 -1.021 -1.165 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33652.41791.08261.07852.12642.4761
C21.33651.36942.12182.09541.08161.9073
O32.41791.36942.73743.37412.02140.9643
H41.08262.12182.73741.85013.09502.3860
H51.07852.09543.37411.85012.46153.5425
H62.12641.08162.02143.09502.46152.8166
H72.47611.90730.96432.38603.54252.8166

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.645 C1 C2 H6 122.782
C2 C1 H4 122.238 C2 C1 H5 119.999
C2 O3 H7 108.381 O3 C2 H6 110.573
H4 C1 H5 117.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability