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

using model chemistry: HF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-524.115494
Energy at 298.15K-524.116303
HF Energy-524.115494
Nuclear repulsion energy88.152794
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/3-21G*
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' 1515 1367 755.07 38.21 0.30 0.47
2 A' 785 709 124.94 3.14 0.16 0.28
3 A' 477 430 2.46 2.35 0.68 0.81

Unscaled Zero Point Vibrational Energy (zpe) 1388.2 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1253.0 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 HF/3-21G*
ABC
9.39291 0.21429 0.20951

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.597 0.000
S2 -0.478 -0.911 0.000
O3 0.955 1.300 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58241.1858
S21.58242.6349
O31.18582.6349

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 143.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.202      
2 S 0.116      
3 O -0.318      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.414 -0.319 0.000 0.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.407 -0.761 0.000
y -0.761 -23.729 0.000
z 0.000 0.000 -23.177
Traceless
 xyz
x -1.954 -0.761 0.000
y -0.761 0.563 0.000
z 0.000 0.000 1.391
Polar
3z2-r22.782
x2-y2-1.678
xy-0.761
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.068 2.171 0.000
y 2.171 5.610 0.000
z 0.000 0.000 1.596


<r2> (average value of r2) Å2
<r2> 55.308
(<r2>)1/2 7.437