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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CID/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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-152.280492
Energy at 298.15K-152.281646
HF Energy-151.787988
Nuclear repulsion energy59.054732
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 CID/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 3289 3289 31.83      
2 A1 2295 2295 819.25      
3 A1 1478 1478 14.85      
4 A1 1211 1211 3.30      
5 B1 640 640 80.09      
6 B1 589 589 42.66      
7 B2 3396 3396 8.56      
8 B2 1036 1036 3.39      
9 B2 463 463 4.40      

Unscaled Zero Point Vibrational Energy (zpe) 7197.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7197.8 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 CID/daug-cc-pVTZ
ABC
9.53650 0.34905 0.33672

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.202
C2 0.000 0.000 0.104
O3 0.000 0.000 1.253
H4 0.000 0.936 -1.721
H5 0.000 -0.936 -1.721

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.30652.45551.07071.0707
C21.30651.14902.05192.0519
O32.45551.14903.11863.1186
H41.07072.05193.11861.8730
H51.07072.05193.11861.8730

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 119.002
C2 C1 H5 119.002 H4 C1 H5 121.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability