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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: MP2=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-2439.354903
Energy at 298.15K 
HF Energy-2438.890977
Nuclear repulsion energy82.806482
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-pVTZ
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 3171 3017 14.75 143.21 0.11 0.19
2 A1 1467 1396 1.47 6.78 0.74 0.85
3 A1 926 881 0.12 26.06 0.10 0.18
4 B1 966 919 54.27 0.00 0.75 0.86
5 B2 3226 3069 0.15 91.46 0.75 0.86
6 B2 927 882 4.63 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5341.4 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 5081.8 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/aug-cc-pVTZ
ABC
9.92000 0.42129 0.40413

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.380
Se2 0.000 0.000 0.358
H3 0.000 0.918 -1.946
H4 0.000 -0.918 -1.946

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73761.07901.0790
Se21.73762.48062.4806
H31.07902.48061.8364
H41.07902.48061.8364

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.686 Se2 C1 H4 121.686
H3 C1 H4 116.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability