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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-2439.498833
Energy at 298.15K 
HF Energy-2438.895793
Nuclear repulsion energy82.254416
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(T)=FULL/cc-pVQZ
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 3124 3124        
2 A1 1466 1466        
3 A1 877 877        
4 B1 951 951        
5 B2 3225 3225        
6 B2 931 931        

Unscaled Zero Point Vibrational Energy (zpe) 5286.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5286.5 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(T)=FULL/cc-pVQZ
ABC
9.85246 0.41544 0.39863

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.390
Se2 0.000 0.000 0.360
H3 0.000 0.921 -1.957
H4 0.000 -0.921 -1.957

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75061.08151.0815
Se21.75062.49352.4935
H31.08152.49351.8427
H41.08152.49351.8427

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.580 Se2 C1 H4 121.580
H3 C1 H4 116.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability