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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-153.447671
Energy at 298.15K-153.451792
Nuclear repulsion energy70.193732
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 CCSD/6-311G**
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' 3896 3896 31.04      
2 A' 3278 3278 10.66      
3 A' 3226 3226 6.48      
4 A' 3173 3173 5.67      
5 A' 1730 1730 141.20      
6 A' 1469 1469 16.78      
7 A' 1388 1388 1.98      
8 A' 1340 1340 6.42      
9 A' 1148 1148 176.34      
10 A' 970 970 11.39      
11 A' 491 491 13.95      
12 A" 996 996 37.43      
13 A" 801 801 57.17      
14 A" 712 712 0.11      
15 A" 432 432 108.78      

Unscaled Zero Point Vibrational Energy (zpe) 12525.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12525.3 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 CCSD/6-311G**
ABC
2.01099 0.35085 0.29873

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.215 -0.117 0.000
C2 0.000 0.444 0.000
O3 -1.197 -0.206 0.000
H4 1.353 -1.195 0.000
H5 2.098 0.510 0.000
H6 -0.146 1.520 0.000
H7 -1.017 -1.149 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33792.41381.08741.08302.12842.4591
C21.33791.36222.12512.09911.08591.8896
O32.41381.36222.73523.37232.02060.9599
H41.08742.12512.73521.86123.10132.3702
H51.08302.09913.37231.86122.46093.5293
H62.12841.08592.02063.10132.46092.8071
H72.45911.88960.95992.37023.52932.8071

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.752 C1 C2 H6 122.498
C2 C1 H4 122.041 C2 C1 H5 119.875
C2 O3 H7 107.665 O3 C2 H6 110.750
H4 C1 H5 118.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability