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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-29.159555
Energy at 298.15K-29.163513
Nuclear repulsion energy38.532555
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/CEP-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' 3673 3549 19.09      
2 A' 3277 3167 43.02      
3 A' 3242 3133 0.87      
4 A' 3160 3054 7.55      
5 A' 1638 1582 94.00      
6 A' 1449 1400 20.07      
7 A' 1332 1287 0.98      
8 A' 1284 1240 2.92      
9 A' 1056 1020 181.88      
10 A' 908 878 34.67      
11 A' 456 441 14.65      
12 A" 938 906 90.14      
13 A" 728 704 64.02      
14 A" 646 624 1.73      
15 A" 419 405 180.09      

Unscaled Zero Point Vibrational Energy (zpe) 12102.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 11694.8 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 MP2/CEP-31G
ABC
1.86496 0.32373 0.27585

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.269 -0.096 0.000
C2 0.000 0.472 0.000
O3 -1.238 -0.245 0.000
H4 1.431 -1.185 0.000
H5 2.150 0.562 0.000
H6 -0.197 1.550 0.000
H7 -1.092 -1.223 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.39052.51201.10131.09922.20422.6164
C21.39051.43102.18992.15171.09562.0163
O32.51201.43102.83043.48302.07520.9886
H41.10132.18992.83041.88893.18312.5238
H51.09922.15173.48301.88892.54643.7007
H62.20421.09562.07523.18312.54642.9136
H72.61642.01630.98862.52383.70072.9136

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 125.810 C1 C2 H6 124.468
C2 C1 H4 122.582 C2 C1 H5 119.133
C2 O3 H7 111.573 O3 C2 H6 109.721
H4 C1 H5 118.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability