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All results from a given calculation for CSe2 (Carbon diselenide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1A1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-4831.307244
Energy at 298.15K-4831.303332
HF Energy-4831.307244
Nuclear repulsion energy311.468798
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 LSDA/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 Σg 406 400 0.00      
2 Σu 1446 1424 388.55      
3 Πu 423 417 9.29      
3 Πu 423 417 9.29      

Unscaled Zero Point Vibrational Energy (zpe) 1348.7 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 1328.5 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 LSDA/6-31+G**
B
0.03758

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
Se2 0.000 0.000 1.675
Se3 0.000 0.000 -1.675

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.67521.6752
Se21.67523.3504
Se31.67523.3504

picture of Carbon diselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 Se3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.009      
2 Se -0.005      
3 Se -0.005      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.196 0.000 0.000
y 0.000 -42.196 0.000
z 0.000 0.000 -37.056
Traceless
 xyz
x -2.570 0.000 0.000
y 0.000 -2.570 0.000
z 0.000 0.000 5.140
Polar
3z2-r210.280
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.145 0.000 0.000
y 0.000 5.145 0.000
z 0.000 0.000 17.138


<r2> (average value of r2) Å2
<r2> 216.110
(<r2>)1/2 14.701