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All results from a given calculation for CSe (Carbon monoselenide)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-2412.405486
Energy at 298.15K 
HF Energy-2412.405486
Nuclear repulsion energy64.574743
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1087 1087 72.23 12.20 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 543.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 543.3 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/STO-3G
B
0.57814

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.421
Se2 0.000 0.000 0.251

Atom - Atom Distances (Å)
  C1 Se2
C11.6717
Se21.6717

picture of Carbon monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.114      
2 Se 0.114      


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 0.737 0.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.770 0.000 0.000
y 0.000 -20.770 0.000
z 0.000 0.000 -24.771
Traceless
 xyz
x 2.001 0.000 0.000
y 0.000 2.001 0.000
z 0.000 0.000 -4.001
Polar
3z2-r2-8.002
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 0.960 0.000 0.000
y 0.000 0.960 0.000
z 0.000 0.000 3.008


<r2> (average value of r2) Å2
<r2> 28.059
(<r2>)1/2 5.297