return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-152.215278
Energy at 298.15K-152.216317
HF Energy-151.760522
Nuclear repulsion energy58.271612
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3230 3069 28.33 95.99 0.17 0.29
2 A1 2233 2122 455.01 3.44 0.66 0.80
3 A1 1431 1360 22.41 2.95 0.46 0.63
4 A1 1161 1103 2.54 31.62 0.28 0.43
5 B1 588 558 9.87 0.61 0.75 0.86
6 B1 500 475 155.14 2.92 0.75 0.86
7 B2 3338 3172 8.79 54.46 0.75 0.86
8 B2 1018 968 8.25 0.02 0.75 0.86
9 B2 446 424 1.63 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6972.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6625.7 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 MP2/6-311G*
ABC
9.46545 0.33958 0.32782

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.217
C2 0.000 0.000 0.103
O3 0.000 0.000 1.272
H4 0.000 0.940 -1.748
H5 0.000 -0.940 -1.748

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31992.48861.07991.0799
C21.31991.16862.07652.0765
O32.48861.16863.16313.1631
H41.07992.07653.16311.8800
H51.07992.07653.16311.8800

picture of Ketene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 180.000 C2 C1 H4 119.493
C2 C1 H5 119.493 H4 C1 H5 121.015
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability