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

using model chemistry: M06-2X/3-21G

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 M06-2X/3-21G
 hartrees
Energy at 0K-4818.409020
Energy at 298.15K-4818.404942
HF Energy-4818.409020
Nuclear repulsion energy304.348663
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 M06-2X/3-21G
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 378 363 0.00      
2 Σu 1372 1315 529.40      
3 Πu 354 340 7.80      
3 Πu 354 340 7.80      

Unscaled Zero Point Vibrational Energy (zpe) 1229.2 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 1178.5 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 M06-2X/3-21G
B
0.03589

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

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 1.714
Se3 0.000 0.000 -1.714

Atom - Atom Distances (Å)
  C1 Se2 Se3
C11.71441.7144
Se21.71443.4288
Se31.71443.4288

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 M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.838      
2 Se 0.419      
3 Se 0.419      


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 -42.578 0.000 0.000
y 0.000 -42.578 0.000
z 0.000 0.000 -38.465
Traceless
 xyz
x -2.057 0.000 0.000
y 0.000 -2.057 0.000
z 0.000 0.000 4.114
Polar
3z2-r28.228
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 2.665 0.000 0.000
y 0.000 2.665 0.000
z 0.000 0.000 16.310


<r2> (average value of r2) Å2
<r2> 225.596
(<r2>)1/2 15.020