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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-152.186568
Energy at 298.15K-152.187574
HF Energy-151.731141
Nuclear repulsion energy58.026997
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/6-31+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 3286 3087 30.20 107.41 0.12 0.22
2 A1 2211 2077 528.42 17.62 0.57 0.73
3 A1 1449 1361 15.81 4.57 0.25 0.40
4 A1 1164 1093 2.26 43.30 0.21 0.35
5 B1 569 534 58.19 0.91 0.75 0.86
6 B1 483 454 102.98 6.25 0.75 0.86
7 B2 3401 3194 10.83 50.85 0.75 0.86
8 B2 1011 950 6.97 0.27 0.75 0.86
9 B2 438 411 2.31 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7006.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6580.2 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/6-31+G**
ABC
9.49267 0.33666 0.32513

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.222
C2 0.000 0.000 0.099
O3 0.000 0.000 1.279
H4 0.000 0.939 -1.747
H5 0.000 -0.939 -1.747

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32132.50101.07571.0757
C21.32131.17982.07152.0715
O32.50101.17983.16873.1687
H41.07572.07153.16871.8773
H51.07572.07153.16871.8773

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 119.238
C2 C1 H5 119.238 H4 C1 H5 121.524
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability