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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-2439.296188
Energy at 298.15K 
HF Energy-2438.890888
Nuclear repulsion energy82.681612
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3140 3005 12.20      
2 A1 1486 1422 1.00      
3 A1 936 895 0.06      
4 B1 966 925 54.84      
5 B2 3237 3097 0.24      
6 B2 944 903 3.58      

Unscaled Zero Point Vibrational Energy (zpe) 5353.7 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5123.5 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 CCD/aug-cc-pVTZ
ABC
9.85015 0.42018 0.40299

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.381
Se2 0.000 0.000 0.358
H3 0.000 0.921 -1.950
H4 0.000 -0.921 -1.950

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73961.08321.0832
Se21.73962.48602.4860
H31.08322.48601.8429
H41.08322.48601.8429

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.712 Se2 C1 H4 121.712
H3 C1 H4 116.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability