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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-152.113132
Energy at 298.15K-152.114270
HF Energy-151.723778
Nuclear repulsion energy58.551833
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3306 3054 26.63      
2 A1 2313 2137 639.71      
3 A1 1496 1382 13.23      
4 A1 1223 1130 7.70      
5 B1 650 600 120.42      
6 B1 567 523 46.18      
7 B2 3407 3147 5.43      
8 B2 1054 974 8.49      
9 B2 459 424 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 7238.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6685.8 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 CID/6-31G*
ABC
9.53091 0.34312 0.33120

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.209
C2 0.000 0.000 0.102
O3 0.000 0.000 1.266
H4 0.000 0.937 -1.741
H5 0.000 -0.937 -1.741

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31132.47521.07711.0771
C21.31131.16392.06732.0673
O32.47521.16393.14933.1493
H41.07712.06733.14931.8735
H51.07712.06733.14931.8735

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 119.573
C2 C1 H5 119.573 H4 C1 H5 120.853
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability