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

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-35.864487
Energy at 298.15K-35.865260
HF Energy-35.864487
Nuclear repulsion energy29.104665
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 B3LYP/CEP-121G
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' 1501 1463 358.13 18.05 0.42 0.59
2 A' 695 677 21.44 18.47 0.20 0.34
3 A' 467 455 0.72 5.44 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 1331.7 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 1297.7 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 B3LYP/CEP-121G
ABC
6.39706 0.19643 0.19058

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.669 0.000
S2 -0.540 -0.934 0.000
O3 1.080 1.283 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.69131.2422
S21.69132.7457
O31.24222.7457

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 138.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.150      
2 S 0.203      
3 O -0.053      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.304 -0.837 0.000 0.891
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.606 -0.551 0.000
y -0.551 -23.132 0.000
z 0.000 0.000 -22.278
Traceless
 xyz
x -1.901 -0.551 0.000
y -0.551 0.309 0.000
z 0.000 0.000 1.591
Polar
3z2-r23.183
x2-y2-1.473
xy-0.551
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.828 2.555 0.000
y 2.555 6.434 0.000
z 0.000 0.000 1.832


<r2> (average value of r2) Å2
<r2> 40.669
(<r2>)1/2 6.377