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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-152.230266
Energy at 298.15K-152.231300
HF Energy-151.765028
Nuclear repulsion energy58.285524
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 MP2/6-311G**
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 3234 3073 28.98 100.17 0.17 0.28
2 A1 2235 2123 457.65 3.56 0.67 0.80
3 A1 1415 1344 19.03 3.25 0.37 0.54
4 A1 1157 1099 2.09 32.10 0.28 0.44
5 B1 587 558 7.24 0.61 0.75 0.86
6 B1 498 473 141.35 2.69 0.75 0.86
7 B2 3346 3180 9.64 54.53 0.75 0.86
8 B2 992 942 6.16 0.04 0.75 0.86
9 B2 441 419 2.08 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6951.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6605.3 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 MP2/6-311G**
ABC
9.40013 0.33987 0.32801

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.217
C2 0.000 0.000 0.103
O3 0.000 0.000 1.271
H4 0.000 0.943 -1.743
H5 0.000 -0.943 -1.743

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32082.48871.07971.0797
C21.32081.16792.07312.0731
O32.48871.16793.15813.1581
H41.07972.07313.15811.8865
H51.07972.07313.15811.8865

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 119.114
C2 C1 H5 119.114 H4 C1 H5 121.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability