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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-2427.430079
Energy at 298.15K 
HF Energy-2427.258087
Nuclear repulsion energy80.156834
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/3-21G
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 3120 3024 14.69      
2 A1 1526 1479 6.47      
3 A1 817 792 1.48      
4 B1 973 943 77.68      
5 B2 3212 3114 8.43      
6 B2 962 932 7.80      

Unscaled Zero Point Vibrational Energy (zpe) 5305.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5141.9 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/3-21G
ABC
9.79100 0.39293 0.37777

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.431
Se2 0.000 0.000 0.371
H3 0.000 0.924 -2.006
H4 0.000 -0.924 -2.006

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.80131.08881.0888
Se21.80132.55032.5503
H31.08882.55031.8484
H41.08882.55031.8484

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.916 Se2 C1 H4 121.916
H3 C1 H4 116.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability