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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVTZ-PP
 hartrees
Energy at 0K-411.280447
Energy at 298.15K 
HF Energy-410.878621
Nuclear repulsion energy59.957878
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 QCISD/cc-pVTZ-PP
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 3131 3131 14.67      
2 A1 1482 1482 3.61      
3 A1 892 892 3.45      
4 B1 972 972 51.29      
5 B2 3229 3229 1.01      
6 B2 935 935 4.73      

Unscaled Zero Point Vibrational Energy (zpe) 5320.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5320.5 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 QCISD/cc-pVTZ-PP
ABC
9.84121 0.41686 0.39992

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.387
Se2 0.000 0.000 0.360
H3 0.000 0.922 -1.956
H4 0.000 -0.922 -1.956

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74691.08351.0835
Se21.74692.49302.4930
H31.08352.49301.8437
H41.08352.49301.8437

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.703 Se2 C1 H4 121.703
H3 C1 H4 116.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability