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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-2437.039828
Energy at 298.15K 
HF Energy-2436.740008
Nuclear repulsion energy82.441316
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 MP2/6-31G(2df,p)
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 3165 2990 9.16 107.93 0.12 0.22
2 A1 1476 1394 3.32 11.82 0.55 0.71
3 A1 947 895 0.00 18.93 0.19 0.33
4 B1 972 918 49.76 0.50 0.75 0.86
5 B2 3268 3087 0.58 80.06 0.75 0.86
6 B2 933 881 4.24 1.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5380.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5082.0 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 MP2/6-31G(2df,p)
ABC
9.86151 0.41752 0.40056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.384
Se2 0.000 0.000 0.360
H3 0.000 0.921 -1.961
H4 0.000 -0.921 -1.961

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74401.08671.0867
Se21.74402.49692.4969
H31.08672.49691.8418
H41.08672.49691.8418

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.065 Se2 C1 H4 122.065
H3 C1 H4 115.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability