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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-152.999968
Energy at 298.15K-153.004072
Nuclear repulsion energy70.377180
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 LSDA/6-31G**
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' 3699 3629 22.34      
2 A' 3212 3152 3.27      
3 A' 3128 3069 5.07      
4 A' 3101 3043 7.42      
5 A' 1713 1681 161.04      
6 A' 1389 1363 15.39      
7 A' 1338 1313 0.79      
8 A' 1281 1257 5.09      
9 A' 1119 1098 181.81      
10 A' 935 917 1.40      
11 A' 474 466 14.18      
12 A" 955 937 30.92      
13 A" 762 747 70.02      
14 A" 700 687 0.35      
15 A" 503 494 114.73      

Unscaled Zero Point Vibrational Energy (zpe) 12153.9 cm-1
Scaled (by 0.9813) 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 LSDA/6-31G**
ABC
2.01203 0.35477 0.30159

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.207 -0.128 0.000
C2 0.000 0.439 0.000
O3 -1.190 -0.189 0.000
H4 1.340 -1.216 0.000
H5 2.105 0.492 0.000
H6 -0.139 1.527 0.000
H7 -1.026 -1.153 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33362.39861.09611.09092.13302.4574
C21.33361.34582.12912.10531.09691.8935
O32.39861.34582.73093.36482.01240.9775
H41.09612.12912.73091.87173.11592.3671
H51.09092.10533.36481.87172.47023.5368
H62.13301.09692.01243.11592.47022.8225
H72.45741.89350.97752.36713.53682.8225

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 127.061 C1 C2 H6 122.406
C2 C1 H4 122.093 C2 C1 H5 120.199
C2 O3 H7 108.128 O3 C2 H6 110.533
H4 C1 H5 117.709
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