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

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2437.008991
Energy at 298.15K 
HF Energy-2437.008991
Nuclear repulsion energy64.849524
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 HSEh1PBE/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 Σ 1116 1065 54.08 38.77 0.20 0.33

Unscaled Zero Point Vibrational Energy (zpe) 557.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 532.5 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 HSEh1PBE/6-31+G**
B
0.58307

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.415
Se2 0.000 0.000 0.250

Atom - Atom Distances (Å)
  C1 Se2
C11.6647
Se21.6647

picture of Carbon monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.151      
2 Se 0.151      


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 2.114 2.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.646 0.000 0.000
y 0.000 -23.646 0.000
z 0.000 0.000 -27.040
Traceless
 xyz
x 1.697 0.000 0.000
y 0.000 1.697 0.000
z 0.000 0.000 -3.394
Polar
3z2-r2-6.788
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 3.247 0.000 0.000
y 0.000 3.247 0.000
z 0.000 0.000 6.811


<r2> (average value of r2) Å2
<r2> 29.608
(<r2>)1/2 5.441