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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-2436.861310
Energy at 298.15K 
HF Energy-2436.588179
Nuclear repulsion energy82.604647
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 CCD/6-31+G**
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 3196 3011 13.75      
2 A1 1537 1448 4.03      
3 A1 939 885 0.25      
4 B1 974 918 65.24      
5 B2 3299 3109 1.47      
6 B2 985 928 7.02      

Unscaled Zero Point Vibrational Energy (zpe) 5465.0 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5149.7 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 CCD/6-31+G**
ABC
9.85899 0.41930 0.40219

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

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 0.359
H3 0.000 0.921 -1.953
H4 0.000 -0.921 -1.953

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74131.08331.0833
Se21.74132.48832.4883
H31.08332.48831.8421
H41.08332.48831.8421

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.764 Se2 C1 H4 121.764
H3 C1 H4 116.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability