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 NSO (sulfinyl amidogen)

using model chemistry: M06-2X/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at M06-2X/cc-pVTZ
 hartrees
Energy at 0K-528.047033
Energy at 298.15K-528.047773
HF Energy-528.047033
Nuclear repulsion energy96.952141
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 M06-2X/cc-pVTZ
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' 1248 1192 116.01 8.31 0.55 0.71
2 A' 1066 1018 9.65 26.86 0.19 0.33
3 A' 344 328 38.64 4.11 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1328.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1269.0 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 M06-2X/cc-pVTZ
ABC
1.97597 0.33894 0.28931

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.360 0.000
N2 1.372 -0.288 0.000
O3 -1.201 -0.469 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.51771.4594
N21.51772.5797
O31.45942.5797

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 120.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.614      
2 N -0.218      
3 O -0.396      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.179 1.674 0.000 1.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.909 -0.605 0.000
y -0.605 -22.559 0.000
z 0.000 0.000 -21.796
Traceless
 xyz
x -5.732 -0.605 0.000
y -0.605 2.294 0.000
z 0.000 0.000 3.438
Polar
3z2-r26.877
x2-y2-5.350
xy-0.605
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.484 -0.096 0.000
y -0.096 3.032 0.000
z 0.000 0.000 2.436


<r2> (average value of r2) Å2
<r2> 44.182
(<r2>)1/2 6.647