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

using model chemistry: wB97X-D/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 wB97X-D/CEP-31G*
 hartrees
Energy at 0K-35.920710
Energy at 298.15K-35.921556
HF Energy-35.920710
Nuclear repulsion energy30.335571
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 wB97X-D/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' 1706 1706 520.26 30.06 0.34 0.51
2 A' 845 845 40.95 15.97 0.36 0.53
3 A' 497 497 2.89 3.24 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1524.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1524.1 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 wB97X-D/CEP-31G*
ABC
7.28802 0.21446 0.20833

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 0.000
S2 -0.520 -0.889 0.000
O3 1.040 1.233 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59811.2057
S21.59812.6331
O31.20572.6331

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 139.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.006      
2 S -0.012      
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
  -0.378 -0.626 0.000 0.731
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.802 -0.155 0.000
y -0.155 -22.091 0.000
z 0.000 0.000 -21.855
Traceless
 xyz
x -1.829 -0.155 0.000
y -0.155 0.738 0.000
z 0.000 0.000 1.091
Polar
3z2-r22.183
x2-y2-1.712
xy-0.155
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.665 2.476 0.000
y 2.476 6.073 0.000
z 0.000 0.000 1.828


<r2> (average value of r2) Å2
<r2> 38.007
(<r2>)1/2 6.165