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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-152.271226
Energy at 298.15K-152.272273
HF Energy-151.760704
Nuclear repulsion energy58.316546
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 3233 3062 28.78 95.82 0.17 0.29
2 A1 2238 2120 457.58 3.44 0.66 0.80
3 A1 1432 1356 22.58 2.93 0.45 0.62
4 A1 1164 1102 2.65 31.60 0.28 0.43
5 B1 590 559 8.43 0.66 0.75 0.86
6 B1 505 479 157.24 2.85 0.75 0.86
7 B2 3341 3164 9.01 54.38 0.75 0.86
8 B2 1019 966 8.45 0.02 0.75 0.86
9 B2 448 425 1.60 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6985.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6615.5 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
9.47606 0.34014 0.32835

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 -1.215
C2 0.000 0.000 0.103
O3 0.000 0.000 1.271
H4 0.000 0.939 -1.747
H5 0.000 -0.939 -1.747

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31862.48641.07961.0796
C21.31861.16772.07532.0753
O32.48641.16773.16113.1611
H41.07962.07533.16111.8789
H51.07962.07533.16111.8789

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 119.515
C2 C1 H5 119.515 H4 C1 H5 120.969
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability