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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-2436.876483
Energy at 298.15K 
HF Energy-2436.587414
Nuclear repulsion energy81.892443
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 CCSD(T)/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 3164 3036        
2 A1 1518 1457        
3 A1 877 841        
4 B1 947 909        
5 B2 3268 3136        
6 B2 968 929        

Unscaled Zero Point Vibrational Energy (zpe) 5371.0 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5154.0 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 CCSD(T)/6-31+G**
ABC
9.81361 0.41163 0.39506

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.396
Se2 0.000 0.000 0.362
H3 0.000 0.923 -1.967
H4 0.000 -0.923 -1.967

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75831.08551.0855
Se21.75832.50562.5056
H31.08552.50561.8463
H41.08552.50561.8463

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.738 Se2 C1 H4 121.738
H3 C1 H4 116.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability