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

using model chemistry: HSEh1PBE/3-21G

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/3-21G
 hartrees
Energy at 0K-2427.623138
Energy at 298.15K 
HF Energy-2427.623138
Nuclear repulsion energy62.715124
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/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 Σ 987 951 45.01 25.73 0.41 0.58

Unscaled Zero Point Vibrational Energy (zpe) 493.7 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 475.6 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/3-21G
B
0.54532

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.463
Se2 0.000 0.000 0.258

Atom - Atom Distances (Å)
  C1 Se2
C11.7213
Se21.7213

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.367      
2 Se 0.367      


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 1.768 1.768
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.357 0.000 0.000
y 0.000 -23.357 0.000
z 0.000 0.000 -27.532
Traceless
 xyz
x 2.088 0.000 0.000
y 0.000 2.088 0.000
z 0.000 0.000 -4.175
Polar
3z2-r2-8.351
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 1.840 0.000 0.000
y 0.000 1.840 0.000
z 0.000 0.000 5.877


<r2> (average value of r2) Å2
<r2> 30.569
(<r2>)1/2 5.529