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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-15.863114
Energy at 298.15K 
HF Energy-15.721429
Nuclear repulsion energy13.655284
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/CEP-121G
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 3056 2983 24.95 168.45 0.13 0.23
2 A1 1491 1455 1.16 24.88 0.29 0.46
3 A1 847 827 8.12 22.58 0.43 0.60
4 B1 990 966 116.55 1.25 0.75 0.86
5 B2 3184 3108 15.85 98.00 0.75 0.86
6 B2 1001 977 28.43 32.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5284.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 5157.4 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 MP2/CEP-121G
ABC
9.50695 0.39061 0.37520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.437
Se2 0.000 0.000 0.371
H3 0.000 0.938 -2.003
H4 0.000 -0.938 -2.003

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.80881.09541.0954
Se21.80882.55322.5532
H31.09542.55321.8759
H41.09542.55321.8759

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.101 Se2 C1 H4 121.101
H3 C1 H4 117.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability