return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD/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 CCSD/6-31G**
 hartrees
Energy at 0K-2436.840475
Energy at 298.15K 
HF Energy-2436.563855
Nuclear repulsion energy82.125601
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/6-31G**
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 3193 2978 17.66      
2 A1 1529 1426 8.40      
3 A1 904 843 1.25      
4 B1 964 899 50.12      
5 B2 3298 3075 3.80      
6 B2 955 891 5.22      

Unscaled Zero Point Vibrational Energy (zpe) 5421.2 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5055.8 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 CCSD/6-31G**
ABC
9.86611 0.41399 0.39732

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.392
Se2 0.000 0.000 0.361
H3 0.000 0.921 -1.963
H4 0.000 -0.921 -1.963

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75301.08331.0833
Se21.75302.49962.4996
H31.08332.49961.8414
H41.08332.49961.8414

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.797 Se2 C1 H4 121.797
H3 C1 H4 116.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability