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All results from a given calculation for CS (carbon monosulfide)

using model chemistry: B1B95/CEP-31G*

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 B1B95/CEP-31G*
 hartrees
Energy at 0K-15.674859
Energy at 298.15K-15.673615
Nuclear repulsion energy8.113718
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 B1B95/CEP-31G*
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 1299 1243 80.72      

Unscaled Zero Point Vibrational Energy (zpe) 649.4 cm-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 621.6 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 B1B95/CEP-31G*
B
0.78856

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.138
S2 0.000 0.000 0.427

Atom - Atom Distances (Å)
  C1 S2
C11.5653
S21.5653

picture of carbon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.055      
2 S 0.055      


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 1.767 1.767
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.237 0.000 0.000
y 0.000 -17.237 0.000
z 0.000 0.000 -19.968
Traceless
 xyz
x 1.366 0.000 0.000
y 0.000 1.366 0.000
z 0.000 0.000 -2.731
Polar
3z2-r2-5.463
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 1.879 0.000 0.000
y 0.000 1.879 0.000
z 0.000 0.000 5.349


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000