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

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-528.047061
Energy at 298.15K-528.047739
HF Energy-528.047061
Nuclear repulsion energy95.187324
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 BLYP/6-31G(2df,p)
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' 1145 1139 39.17 5.47 0.64 0.78
2 A' 956 951 19.30 23.68 0.22 0.36
3 A' 317 316 16.98 3.39 0.57 0.73

Unscaled Zero Point Vibrational Energy (zpe) 1209.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1202.7 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 BLYP/6-31G(2df,p)
ABC
2.67234 0.30242 0.27168

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.311 0.000
N2 1.446 -0.165 0.000
O3 -1.266 -0.478 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.52291.4915
N21.52292.7300
O31.49152.7300

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 129.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.341      
2 N -0.175      
3 O -0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.225 0.949 0.000 0.975
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.976 -0.788 0.000
y -0.788 -22.219 0.000
z 0.000 0.000 -21.656
Traceless
 xyz
x -5.039 -0.788 0.000
y -0.788 2.098 0.000
z 0.000 0.000 2.941
Polar
3z2-r25.883
x2-y2-4.758
xy-0.788
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.681 0.038 0.000
y 0.038 2.937 0.000
z 0.000 0.000 2.549


<r2> (average value of r2) Å2
<r2> 45.779
(<r2>)1/2 6.766