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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2439.336664
Energy at 298.15K 
HF Energy-2438.890161
Nuclear repulsion energy82.705553
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3159 2999 14.54 139.17 0.11 0.19
2 A1 1480 1405 2.07 9.52 0.52 0.68
3 A1 924 877 0.08 18.64 0.20 0.33
4 B1 985 935 55.92 0.03 0.75 0.86
5 B2 3243 3079 0.67 86.29 0.75 0.86
6 B2 946 899 5.28 2.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5368.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5096.8 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/cc-pVTZ
ABC
9.88480 0.42029 0.40315

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.382
Se2 0.000 0.000 0.358
H3 0.000 0.920 -1.946
H4 0.000 -0.920 -1.946

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74031.07911.0791
Se21.74032.48142.4814
H31.07912.48141.8397
H41.07912.48141.8397

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.530 Se2 C1 H4 121.530
H3 C1 H4 116.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability