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: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-2439.481433
Energy at 298.15K 
HF Energy-2438.896283
Nuclear repulsion energy82.945890
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 MP2=FULL/aug-cc-pVQZ
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 3142 3005 14.46 143.99 0.11 0.19
2 A1 1465 1401 1.36 6.79 0.75 0.86
3 A1 922 882 0.05 25.96 0.10 0.18
4 B1 983 940 53.69 0.01 0.75 0.86
5 B2 3248 3106 0.06 91.63 0.75 0.86
6 B2 924 884 4.55 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5340.8 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 5107.9 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 MP2=FULL/aug-cc-pVQZ
ABC
9.86342 0.42304 0.40564

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.377
Se2 0.000 0.000 0.357
H3 0.000 0.921 -1.942
H4 0.000 -0.921 -1.942

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73411.08051.0805
Se21.73412.47702.4770
H31.08052.47701.8417
H41.08052.47701.8417

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.550 Se2 C1 H4 121.550
H3 C1 H4 116.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability