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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-2427.849820
Energy at 298.15K 
HF Energy-2427.849820
Nuclear repulsion energy63.534131
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 1053 1011 49.49 29.31 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 526.6 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 505.5 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/3-21G*
B
0.55966

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 -1.444
Se2 0.000 0.000 0.255

Atom - Atom Distances (Å)
  C1 Se2
C11.6991
Se21.6991

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 -0.036      
2 Se 0.036      


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 1.940 1.940
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.268 0.000 0.000
y 0.000 -23.268 0.000
z 0.000 0.000 -26.157
Traceless
 xyz
x 1.444 0.000 0.000
y 0.000 1.444 0.000
z 0.000 0.000 -2.889
Polar
3z2-r2-5.778
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 2.537 0.000 0.000
y 0.000 2.537 0.000
z 0.000 0.000 5.728


<r2> (average value of r2) Å2
<r2> 29.858
(<r2>)1/2 5.464