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All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: ROHF/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/cc-pCVDZ
 hartrees
Energy at 0K-526.708946
Energy at 298.15K 
HF Energy-526.708946
Nuclear repulsion energy97.754737
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/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1356 1356 183.16      
2 A' 1204 1204 40.20      
3 A' 478 478 62.80      

Unscaled Zero Point Vibrational Energy (zpe) 1519.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1519.2 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/cc-pCVDZ
ABC
1.84184 0.35342 0.29652

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pCVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.373 0.000
N2 1.345 -0.317 0.000
O3 -1.177 -0.469 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.51161.4468
N21.51162.5265
O31.44682.5265

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 117.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.832      
2 N -0.300      
3 O -0.532      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.464 2.127 0.000 2.177
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.462 -0.531 0.003
y -0.531 -22.684 0.002
z 0.003 0.002 -21.512
Traceless
 xyz
x -6.365 -0.531 0.003
y -0.531 2.304 0.002
z 0.003 0.002 4.061
Polar
3z2-r28.122
x2-y2-5.779
xy-0.531
xz0.003
yz0.002


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> 43.556
(<r2>)1/2 6.600