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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2436.825158
Energy at 298.15K 
HF Energy-2436.559359
Nuclear repulsion energy81.852478
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/6-31G*
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 3148 2998 16.78      
2 A1 1514 1441 7.85      
3 A1 884 842 3.30      
4 B1 955 909 53.49      
5 B2 3247 3092 3.53      
6 B2 941 896 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 5343.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5088.8 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/6-31G*
ABC
9.73546 0.41148 0.39480

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

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 0.362
H3 0.000 0.927 -1.970
H4 0.000 -0.927 -1.970

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75821.09001.0900
Se21.75822.50922.5092
H31.09002.50921.8537
H41.09002.50921.8537

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.751 Se2 C1 H4 121.751
H3 C1 H4 116.498
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability