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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-525.468771
Energy at 298.15K-525.469535
HF Energy-525.468771
Nuclear repulsion energy84.983258
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 BLYP/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' 1291 1283 200.35 7.55 0.41 0.58
2 A' 743 739 10.84 13.42 0.25 0.40
3 A' 455 452 0.62 3.57 0.70 0.82

Unscaled Zero Point Vibrational Energy (zpe) 1244.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1236.8 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 BLYP/3-21G*
ABC
6.54287 0.20406 0.19789

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 0.000
S2 -0.556 -0.894 0.000
O3 1.111 1.236 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.62261.2655
S21.62262.7049
O31.26552.7049

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 138.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.029      
2 S 0.164      
3 O -0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.217 -0.609 0.000 0.646
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.356 -0.093 0.000
y -0.093 -22.976 0.000
z 0.000 0.000 -22.519
Traceless
 xyz
x -1.609 -0.093 0.000
y -0.093 0.462 0.000
z 0.000 0.000 1.147
Polar
3z2-r22.294
x2-y2-1.381
xy-0.093
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.413 2.220 0.000
y 2.220 5.109 0.000
z 0.000 0.000 1.635


<r2> (average value of r2) Å2
<r2> 57.159
(<r2>)1/2 7.560