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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B2PLYP=FULLultrafine/daug-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 B2PLYP=FULLultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-2440.475381
Energy at 298.15K 
HF Energy-2440.321175
Nuclear repulsion energy82.223217
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 B2PLYP=FULLultrafine/daug-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 3130 3130 16.62 139.08 0.12 0.21
2 A1 1466 1466 2.54 6.49 0.75 0.85
3 A1 887 887 2.24 35.58 0.10 0.19
4 B1 972 972 50.77 0.20 0.75 0.86
5 B2 3212 3212 0.24 100.57 0.75 0.86
6 B2 928 928 4.54 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5296.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5296.9 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 B2PLYP=FULLultrafine/daug-cc-pVTZ
ABC
9.87307 0.41502 0.39828

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.391
Se2 0.000 0.000 0.361
H3 0.000 0.920 -1.959
H4 0.000 -0.920 -1.959

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75121.08151.0815
Se21.75122.49522.4952
H31.08152.49521.8408
H41.08152.49521.8408

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.680 Se2 C1 H4 121.680
H3 C1 H4 116.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability