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All results from a given calculation for SCN (thiocyanato radical)

using model chemistry: ROHF/6-31+G**

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 ROHF/6-31+G**
 hartrees
Energy at 0K-489.786377
Energy at 298.15K-489.785984
Nuclear repulsion energy70.641034
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 ROHF/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 2467 2112 0.17      
2 Σ 730 625 11.44      
3 Π 436 373 3.73      
3 Π 374 320 5.08      

Unscaled Zero Point Vibrational Energy (zpe) 2003.7 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 1715.0 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 ROHF/6-31+G**
B
0.20038

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.653
S2 0.000 0.000 1.030
N3 0.000 0.000 -1.794

Atom - Atom Distances (Å)
  C1 S2 N3
C11.68341.1410
S21.68342.8244
N31.14102.8244

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 ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.059      
2 S 0.217      
3 N -0.276      


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 2.877 2.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.451 0.000 0.000
y 0.000 -25.015 0.000
z 0.000 0.000 -28.204
Traceless
 xyz
x 4.159 0.000 0.000
y 0.000 0.313 0.000
z 0.000 0.000 -4.472
Polar
3z2-r2-8.943
x2-y22.564
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 57.827
(<r2>)1/2 7.604