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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-2439.299912
Energy at 298.15K 
HF Energy-2438.839087
Nuclear repulsion energy82.074791
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=FULL/TZVP
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 3151 2985 15.71      
2 A1 1507 1428 4.23      
3 A1 885 838 0.92      
4 B1 962 912 56.04      
5 B2 3253 3083 2.59      
6 B2 955 905 6.33      

Unscaled Zero Point Vibrational Energy (zpe) 5356.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5075.4 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 CCSD=FULL/TZVP
ABC
9.83937 0.41352 0.39684

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.393
Se2 0.000 0.000 0.361
H3 0.000 0.922 -1.963
H4 0.000 -0.922 -1.963

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75431.08361.0836
Se21.75432.50002.5000
H31.08362.50001.8439
H41.08362.50001.8439

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.702 Se2 C1 H4 121.702
H3 C1 H4 116.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability