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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-35.092191
Energy at 298.15K-35.092814
HF Energy-35.092191
Nuclear repulsion energy29.572166
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/CEP-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' 1809 1631 721.52 106.67 0.23 0.38
2 A' 508 458 63.03 3.25 0.63 0.78
3 A' 427 385 2.87 6.17 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 1372.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1236.9 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/CEP-31G
ABC
7.83796 0.19415 0.18946

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.680 0.000
S2 -0.482 -0.978 0.000
O3 0.964 1.361 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.72691.1802
S21.72692.7498
O31.18022.7498

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 141.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.086      
2 S 0.092      
3 O -0.006      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.099 0.154 0.000 0.183
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.297 -0.864 0.000
y -0.864 -23.362 0.000
z 0.000 0.000 -23.174
Traceless
 xyz
x -2.029 -0.864 0.000
y -0.864 0.873 0.000
z 0.000 0.000 1.156
Polar
3z2-r22.312
x2-y2-1.934
xy-0.864
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 2.465 0.000
y 2.465 6.339 0.000
z 0.000 0.000 1.215


<r2> (average value of r2) Å2
<r2> 41.090
(<r2>)1/2 6.410