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=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-152.286496
Energy at 298.15K-152.287536
HF Energy-151.765197
Nuclear repulsion energy58.328270
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=FULL/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 3240 3073 29.41 99.99 0.17 0.28
2 A1 2239 2124 460.06 3.56 0.67 0.80
3 A1 1415 1342 19.12 3.24 0.35 0.52
4 A1 1159 1099 2.22 32.06 0.29 0.44
5 B1 589 559 5.69 0.67 0.75 0.86
6 B1 502 477 143.56 2.60 0.75 0.86
7 B2 3352 3179 9.92 54.40 0.75 0.86
8 B2 992 941 6.33 0.03 0.75 0.86
9 B2 443 420 2.04 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6965.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6607.4 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=FULL/6-311G**
ABC
9.40587 0.34042 0.32853

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.216
C2 0.000 0.000 0.103
O3 0.000 0.000 1.270
H4 0.000 0.943 -1.741
H5 0.000 -0.943 -1.741

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31952.48661.07931.0793
C21.31951.16712.07162.0716
O32.48661.16713.15593.1559
H41.07932.07163.15591.8859
H51.07932.07163.15591.8859

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 119.113
C2 C1 H5 119.113 H4 C1 H5 121.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability