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 SCN (thiocyanato radical)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-487.328510
Energy at 298.15K-487.328254
Nuclear repulsion energy69.756273
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/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 2054 1860 40.07      
2 Σ 702 636 16.30      
3 Π 505 457 2.55      
3 Π 473 428 2.49      

Unscaled Zero Point Vibrational Energy (zpe) 1866.8 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1690.5 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 HF/3-21G
B
0.19554

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.658
S2 0.000 0.000 1.042
N3 0.000 0.000 -1.818

Atom - Atom Distances (Å)
  C1 S2 N3
C11.69991.1605
S21.69992.8604
N31.16052.8604

picture of thiocyanato radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.109      
2 S 0.520      
3 N -0.411      


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 2.154 2.154
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.477 0.000 0.000
y 0.000 -25.007 0.000
z 0.000 0.000 -28.634
Traceless
 xyz
x 4.344 0.000 0.000
y 0.000 0.548 0.000
z 0.000 0.000 -4.892
Polar
3z2-r2-9.784
x2-y22.530
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.065 0.000 0.000
y 0.000 1.584 0.000
z 0.000 0.000 5.952


<r2> (average value of r2) Å2
<r2> 58.963
(<r2>)1/2 7.679