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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP3/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-152.338709
Energy at 298.15K-152.339797
HF Energy-151.787402
Nuclear repulsion energy58.768664
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/daug-cc-pVTZ
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 3236 3236 29.05      
2 A1 2266 2266 756.53      
3 A1 1440 1440 13.24      
4 A1 1186 1186 4.58      
5 B1 611 611 51.38      
6 B1 543 543 61.18      
7 B2 3342 3342 8.09      
8 B2 1010 1010 2.46      
9 B2 448 448 3.38      

Unscaled Zero Point Vibrational Energy (zpe) 7040.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7040.7 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 MP3/daug-cc-pVTZ
ABC
9.45447 0.34559 0.33341

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.208
C2 0.000 0.000 0.105
O3 0.000 0.000 1.260
H4 0.000 0.941 -1.730
H5 0.000 -0.941 -1.730

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31352.46781.07541.0754
C21.31351.15432.06192.0619
O32.46781.15433.13373.1337
H41.07542.06193.13371.8811
H51.07542.06193.13371.8811

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 119.004
C2 C1 H5 119.004 H4 C1 H5 121.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability