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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-152.323771
Energy at 298.15K-152.324813
HF Energy-151.783642
Nuclear repulsion energy58.410428
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/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 3235 3072 32.61 105.14 0.13 0.23
2 A1 2218 2106 494.68 3.75 0.69 0.82
3 A1 1417 1346 17.52 3.41 0.28 0.44
4 A1 1157 1099 1.55 34.48 0.25 0.41
5 B1 587 557 24.49 0.07 0.75 0.86
6 B1 514 488 105.24 3.99 0.75 0.86
7 B2 3344 3175 12.47 49.50 0.75 0.86
8 B2 989 939 4.25 0.08 0.75 0.86
9 B2 434 412 2.18 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6947.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6596.8 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/cc-pVTZ
ABC
9.45586 0.34142 0.32952

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.215
C2 0.000 0.000 0.101
O3 0.000 0.000 1.269
H4 0.000 0.940 -1.736
H5 0.000 -0.940 -1.736

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31602.48351.07551.0755
C21.31601.16752.06442.0644
O32.48351.16753.14903.1490
H41.07552.06443.14901.8809
H51.07552.06443.14901.8809

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 119.021
C2 C1 H5 119.021 H4 C1 H5 121.957
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability