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

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-526.763153
Energy at 298.15K-526.763979
HF Energy-526.763153
Nuclear repulsion energy88.732748
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/6-311G*
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' 1836 1661 607.96 486.59 0.48 0.65
2 A' 814 736 22.22 16.35 0.17 0.29
3 A' 477 432 4.60 26.43 0.62 0.77

Unscaled Zero Point Vibrational Energy (zpe) 1563.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1414.1 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/6-311G*
ABC
6.83952 0.22235 0.21535

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.640 0.000
S2 -0.513 -0.877 0.000
O3 1.025 1.193 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.60111.1646
S21.60112.5783
O31.16462.5783

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 137.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.036      
2 S 0.205      
3 O -0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.586 -0.804 0.000 0.995
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.524 -0.178 0.000
y -0.178 -23.420 0.000
z 0.000 0.000 -22.652
Traceless
 xyz
x -2.488 -0.178 0.000
y -0.178 0.668 0.000
z 0.000 0.000 1.820
Polar
3z2-r23.641
x2-y2-2.104
xy-0.178
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.122 2.575 0.000
y 2.575 5.872 0.000
z 0.000 0.000 1.836


<r2> (average value of r2) Å2
<r2> 54.066
(<r2>)1/2 7.353