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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2436.866365
Energy at 298.15K 
HF Energy-2436.587752
Nuclear repulsion energy82.154363
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/6-31+G**
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 3183 3009 16.15      
2 A1 1529 1445 7.33      
3 A1 893 845 2.20      
4 B1 970 917 56.82      
5 B2 3285 3106 1.50      
6 B2 975 922 7.32      

Unscaled Zero Point Vibrational Energy (zpe) 5417.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5121.4 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/6-31+G**
ABC
9.84510 0.41439 0.39765

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.391
Se2 0.000 0.000 0.361
H3 0.000 0.922 -1.962
H4 0.000 -0.922 -1.962

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75211.08411.0841
Se21.75212.49922.4992
H31.08412.49921.8434
H41.08412.49921.8434

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.773 Se2 C1 H4 121.773
H3 C1 H4 116.454
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability