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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4=FULL/daug-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 MP4=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-152.431967
Energy at 298.15K-152.432985
HF Energy-151.785433
Nuclear repulsion energy58.320909
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 MP4=FULL/daug-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 3206 3206        
2 A1 2156 2156        
3 A1 1417 1417        
4 A1 1136 1136        
5 B1 584 584        
6 B1 510 510        
7 B2 3287 3287        
8 B2 985 985        
9 B2 427 427        

Unscaled Zero Point Vibrational Energy (zpe) 6853.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6853.5 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 MP4=FULL/daug-cc-pVTZ
ABC
9.47367 0.34032 0.32851

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.216
C2 0.000 0.000 0.101
O3 0.000 0.000 1.271
H4 0.000 0.940 -1.740
H5 0.000 -0.940 -1.740

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31682.48731.07581.0758
C21.31681.17052.06672.0667
O32.48731.17053.15443.1544
H41.07582.06673.15441.8792
H51.07582.06673.15441.8792

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 119.147
C2 C1 H5 119.147 H4 C1 H5 121.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability