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

using model chemistry: B97D3/6-31+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 B97D3/6-31+G**
 hartrees
Energy at 0K-436.189783
Energy at 298.15K-436.188537
HF Energy-436.189783
Nuclear repulsion energy32.657245
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 B97D3/6-31+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 1254 1233 77.29      

Unscaled Zero Point Vibrational Energy (zpe) 627.2 cm-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 616.4 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 B97D3/6-31+G**
B
0.79843

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.131
S2 0.000 0.000 0.424

Atom - Atom Distances (Å)
  C1 S2
C11.5556
S21.5556

picture of carbon monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.316      
2 S 0.316      


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 1.699 1.699
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.198 0.000 0.000
y 0.000 -18.198 0.000
z 0.000 0.000 -20.956
Traceless
 xyz
x 1.379 0.000 0.000
y 0.000 1.379 0.000
z 0.000 0.000 -2.757
Polar
3z2-r2-5.514
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 2.560 0.000 0.000
y 0.000 2.560 0.000
z 0.000 0.000 5.770


<r2> (average value of r2) Å2
<r2> 22.500
(<r2>)1/2 4.743