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: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-152.177104
Energy at 298.15K-152.178144
HF Energy-151.732639
Nuclear repulsion energy58.337142
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 MP3/6-31+G**
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 3298 3069 25.10      
2 A1 2265 2107 726.56      
3 A1 1473 1371 11.19      
4 A1 1196 1113 7.20      
5 B1 595 554 91.77      
6 B1 490 456 60.52      
7 B2 3408 3171 6.54      
8 B2 1030 959 5.92      
9 B2 444 413 3.97      

Unscaled Zero Point Vibrational Energy (zpe) 7099.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6605.6 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 MP3/6-31+G**
ABC
9.50533 0.34022 0.32846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

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 1.271
H4 0.000 0.938 -1.742
H5 0.000 -0.938 -1.742

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31912.48731.07521.0752
C21.31911.16822.06942.0694
O32.48731.16823.15543.1554
H41.07522.06943.15541.8760
H51.07522.06943.15541.8760

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 119.258
C2 C1 H5 119.258 H4 C1 H5 121.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability