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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-152.253605
Energy at 298.15K-152.254668
HF Energy-151.742299
Nuclear repulsion energy58.424075
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 MP2/6-31G(2df,p)
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 3264 3082 35.46 88.48 0.11 0.20
2 A1 2250 2126 418.94 3.21 0.40 0.57
3 A1 1419 1340 16.66 2.79 0.52 0.69
4 A1 1167 1103 2.78 31.38 0.27 0.42
5 B1 599 566 5.38 1.13 0.75 0.86
6 B1 527 498 120.29 1.95 0.75 0.86
7 B2 3376 3189 14.51 49.41 0.75 0.86
8 B2 999 943 5.38 0.07 0.75 0.86
9 B2 445 420 2.22 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7022.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 6633.2 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 MP2/6-31G(2df,p)
ABC
9.45198 0.34178 0.32985

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.213
C2 0.000 0.000 0.101
O3 0.000 0.000 1.269
H4 0.000 0.941 -1.738
H5 0.000 -0.941 -1.738

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31342.48161.07711.0771
C21.31341.16822.06482.0648
O32.48161.16823.15003.1500
H41.07712.06483.15001.8813
H51.07712.06483.15001.8813

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 119.151
C2 C1 H5 119.151 H4 C1 H5 121.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability