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

using model chemistry: HF/daug-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 HF/daug-cc-pVTZ
 hartrees
Energy at 0K-526.816900
Energy at 298.15K-526.817648
HF Energy-526.816900
Nuclear repulsion energy95.507397
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/daug-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' 1263 1142 42.18 159.18 0.34 0.51
2 A' 771 698 4.35 18.97 0.10 0.18
3 A' 425 384 27.65 3.84 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1229.2 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1111.9 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/daug-cc-pVTZ
ABC
1.47956 0.35532 0.28651

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.415 0.000
N2 1.344 -0.460 0.000
O3 -1.176 -0.428 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.60391.4474
N21.60392.5207
O31.44742.5207

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 111.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.293      
2 N -0.483      
3 O -0.810      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.802 1.638 0.000 1.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.305 -0.173 0.000
y -0.173 -23.319 0.000
z 0.000 0.000 -22.334
Traceless
 xyz
x -4.478 -0.173 0.000
y -0.173 1.501 0.000
z 0.000 0.000 2.978
Polar
3z2-r25.955
x2-y2-3.986
xy-0.173
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.884 0.123 0.000
y 0.123 3.974 0.000
z 0.000 0.000 3.275


<r2> (average value of r2) Å2
<r2> 44.612
(<r2>)1/2 6.679