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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2439.094591
Energy at 298.15K 
HF Energy-2438.801382
Nuclear repulsion energy81.679445
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/cc-pVDZ
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 3133 2968 17.40      
2 A1 1473 1395 4.56      
3 A1 897 850 1.11      
4 B1 948 898 49.66      
5 B2 3233 3062 3.54      
6 B2 938 889 4.90      

Unscaled Zero Point Vibrational Energy (zpe) 5310.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5030.5 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 CCSD/cc-pVDZ
ABC
9.60065 0.41013 0.39332

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.397
Se2 0.000 0.000 0.363
H3 0.000 0.933 -1.979
H4 0.000 -0.933 -1.979

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75961.10001.1000
Se21.75962.52092.5209
H31.10002.52091.8667
H41.10002.52091.8667

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.951 Se2 C1 H4 121.951
H3 C1 H4 116.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability