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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2439.447136
Energy at 298.15K 
HF Energy-2438.793010
Nuclear repulsion energy82.093906
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/6-311G*
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 3136 2970 15.83 134.04 0.13 0.23
2 A1 1499 1420 3.05 13.02 0.42 0.59
3 A1 902 855 0.16 15.66 0.26 0.41
4 B1 963 912 71.70 0.01 0.75 0.86
5 B2 3245 3074 2.40 93.90 0.75 0.86
6 B2 964 913 10.33 4.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5354.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5071.5 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/6-311G*
ABC
9.72142 0.41416 0.39723

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.392
Se2 0.000 0.000 0.361
H3 0.000 0.928 -1.961
H4 0.000 -0.928 -1.961

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75311.08791.0879
Se21.75312.50002.5000
H31.08792.50001.8551
H41.08792.50001.8551

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.505 Se2 C1 H4 121.505
H3 C1 H4 116.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability