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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-4841.786389
Energy at 298.15K-4841.782270
HF Energy-4841.786389
Nuclear repulsion energy308.915761
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 B1B95/6-311G**
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 390 374 0.00      
2 Σu 1361 1307 578.94      
3 Πu 329 316 6.70      
3 Πu 329 316 6.70      

Unscaled Zero Point Vibrational Energy (zpe) 1204.5 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1156.4 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 B1B95/6-311G**
B
0.03697

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

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 1.689
Se3 0.000 0.000 -1.689

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.68901.6890
Se21.68903.3781
Se31.68903.3781

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 B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.142      
2 Se 0.071      
3 Se 0.071      


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 -42.201 0.000 0.000
y 0.000 -42.201 0.000
z 0.000 0.000 -36.475
Traceless
 xyz
x -2.863 0.000 0.000
y 0.000 -2.863 0.000
z 0.000 0.000 5.726
Polar
3z2-r211.452
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 4.514 0.000 0.000
y 0.000 4.514 0.000
z 0.000 0.000 17.135


<r2> (average value of r2) Å2
<r2> 219.159
(<r2>)1/2 14.804