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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)=FULL/aug-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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2439.141379
Energy at 298.15K 
HF Energy-2438.806406
Nuclear repulsion energy81.193187
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 CCSD(T)=FULL/aug-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 3104 3015        
2 A1 1449 1407        
3 A1 861 836        
4 B1 936 909        
5 B2 3208 3116        
6 B2 920 893        

Unscaled Zero Point Vibrational Energy (zpe) 5239.1 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5088.2 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
9.54647 0.40498 0.38850

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.408
Se2 0.000 0.000 0.365
H3 0.000 0.936 -1.982
H4 0.000 -0.936 -1.982

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77301.09811.0981
Se21.77302.52692.5269
H31.09812.52691.8720
H41.09812.52691.8720

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.528 Se2 C1 H4 121.528
H3 C1 H4 116.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability