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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-152.176288
Energy at 298.15K-152.177330
HF Energy-151.725962
Nuclear repulsion energy58.093764
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/6-31G**
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 3299 3083 28.36 93.75 0.12 0.21
2 A1 2245 2097 403.88 2.80 0.45 0.62
3 A1 1459 1363 14.29 3.42 0.62 0.77
4 A1 1173 1096 2.66 31.61 0.30 0.46
5 B1 583 545 31.96 0.52 0.75 0.86
6 B1 517 483 116.47 2.66 0.75 0.86
7 B2 3413 3189 8.30 55.22 0.75 0.86
8 B2 1014 948 6.55 0.04 0.75 0.86
9 B2 439 410 2.85 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7070.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6607.0 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/6-31G**
ABC
9.52224 0.33750 0.32595

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.220
C2 0.000 0.000 0.098
O3 0.000 0.000 1.278
H4 0.000 0.937 -1.746
H5 0.000 -0.937 -1.746

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31852.49771.07451.0745
C21.31851.17932.06862.0686
O32.49771.17933.16543.1654
H41.07452.06863.16541.8744
H51.07452.06863.16541.8744

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 119.289
C2 C1 H5 119.289 H4 C1 H5 121.421
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability