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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: QCISD(T)=FULL/aug-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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2439.141734
Energy at 298.15K 
HF Energy-2438.806379
Nuclear repulsion energy81.175727
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(T)=FULL/aug-cc-pVDZ
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 3102 3009        
2 A1 1448 1405        
3 A1 860 835        
4 B1 936 908        
5 B2 3206 3110        
6 B2 919 892        

Unscaled Zero Point Vibrational Energy (zpe) 5236.0 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 5079.4 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(T)=FULL/aug-cc-pVDZ
ABC
9.54432 0.40480 0.38833

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.408
Se2 0.000 0.000 0.365
H3 0.000 0.936 -1.983
H4 0.000 -0.936 -1.983

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77341.09821.0982
Se21.77342.52752.5275
H31.09822.52751.8722
H41.09822.52751.8722

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.532 Se2 C1 H4 121.532
H3 C1 H4 116.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability