Sorry, I lost your molecule, please back up and select it again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for (Carbon disulfide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-832.948362
Energy at 298.15K-832.947770
HF Energy-832.948362
Nuclear repulsion energy105.472006
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 HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 705 637 0.40      
2 A1 343 310 0.08      
3 B2 1179 1066 976.87      

Unscaled Zero Point Vibrational Energy (zpe) 1113.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1006.7 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 HF/6-311G*
ABC
6.38060 0.10869 0.10686

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.431
S2 0.000 1.557 -0.081
S3 0.000 -1.557 -0.081

Atom - Atom Distances (Å)
  C1 S2 S3
C11.63921.6392
S21.63923.1149
S31.63923.1149

picture of Carbon disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 S3 143.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.222      
2 S -0.389      
3 S -0.389      


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 0.040 0.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.280 0.000 0.000
y 0.000 -49.557 0.000
z 0.000 0.000 -39.336
Traceless
 xyz
x 7.167 0.000 0.000
y 0.000 -11.249 0.000
z 0.000 0.000 4.082
Polar
3z2-r28.165
x2-y212.277
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.011 0.000 0.000
y 0.000 13.549 0.000
z 0.000 0.000 3.794


<r2> (average value of r2) Å2
<r2> 105.210
(<r2>)1/2 10.257