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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-2439.095781
Energy at 298.15K 
HF Energy-2438.801213
Nuclear repulsion energy81.531263
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 QCISD/cc-pVDZ
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 3127 3000 17.99      
2 A1 1470 1410 5.78      
3 A1 882 846 3.15      
4 B1 947 909 47.39      
5 B2 3227 3096 3.93      
6 B2 935 897 5.01      

Unscaled Zero Point Vibrational Energy (zpe) 5293.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5078.7 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 QCISD/cc-pVDZ
ABC
9.59465 0.40853 0.39185

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.400
Se2 0.000 0.000 0.364
H3 0.000 0.934 -1.982
H4 0.000 -0.934 -1.982

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.76321.10051.1005
Se21.76322.52482.5248
H31.10052.52481.8673
H41.10052.52481.8673

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.967 Se2 C1 H4 121.967
H3 C1 H4 116.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability