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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: B3LYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B3LYP/6-31G*
 hartrees
Energy at 0K-528.065196
Energy at 298.15K-528.066037
HF Energy-528.065196
Nuclear repulsion energy87.527125
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 B3LYP/6-31G*
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' 1685 1618 433.85 17.77 0.38 0.56
2 A' 800 769 33.78 15.45 0.22 0.36
3 A' 510 490 1.77 2.54 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1497.5 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1438.0 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 B3LYP/6-31G*
ABC
7.16447 0.21530 0.20902

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 0.000
S2 -0.517 -0.890 0.000
O3 1.034 1.228 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.60581.1942
S21.60582.6251
O31.19422.6251

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 138.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.078      
2 S 0.130      
3 O -0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.248 -0.470 0.000 0.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.444 -0.158 0.000
y -0.158 -22.791 0.000
z 0.000 0.000 -22.600
Traceless
 xyz
x -1.748 -0.158 0.000
y -0.158 0.731 0.000
z 0.000 0.000 1.017
Polar
3z2-r22.035
x2-y2-1.653
xy-0.158
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.600 2.134 0.000
y 2.134 5.761 0.000
z 0.000 0.000 1.991


<r2> (average value of r2) Å2
<r2> 54.885
(<r2>)1/2 7.408