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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B2PLYP=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-2440.328829
Energy at 298.15K 
HF Energy-2440.232707
Nuclear repulsion energy81.746229
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 B2PLYP=FULL/cc-pVDZ
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 3116 2986 17.62 161.05 0.11 0.20
2 A1 1448 1388 4.83 10.56 0.46 0.63
3 A1 886 849 2.66 23.54 0.28 0.44
4 B1 953 913 49.72 0.22 0.75 0.86
5 B2 3221 3087 2.76 110.55 0.75 0.86
6 B2 927 888 6.47 5.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5274.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5055.5 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 B2PLYP=FULL/cc-pVDZ
ABC
9.62792 0.41074 0.39393

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.396
Se2 0.000 0.000 0.363
H3 0.000 0.932 -1.975
H4 0.000 -0.932 -1.975

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75891.09701.0970
Se21.75892.51642.5164
H31.09702.51641.8640
H41.09702.51641.8640

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.828 Se2 C1 H4 121.828
H3 C1 H4 116.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability