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

using model chemistry: B3LYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-521.903059
Energy at 298.15K-521.903829
HF Energy-521.903059
Nuclear repulsion energy84.180263
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/STO-3G
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' 1596 1424 54.94 7.05 0.37 0.55
2 A' 877 783 2.29 12.80 0.24 0.38
3 A' 476 425 0.45 1.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1474.7 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1316.0 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 B3LYP/STO-3G
ABC
5.27892 0.20416 0.19656

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.659 0.000
S2 -0.591 -0.872 0.000
O3 1.182 1.168 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.64191.2870
S21.64192.7032
O31.28702.7032

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 134.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.134      
2 S 0.184      
3 O -0.050      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.198 -0.803 0.000 0.827
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.076 -0.413 0.000
y -0.413 -20.597 0.000
z 0.000 0.000 -19.308
Traceless
 xyz
x -1.123 -0.413 0.000
y -0.413 -0.405 0.000
z 0.000 0.000 1.529
Polar
3z2-r23.057
x2-y2-0.479
xy-0.413
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.052 1.764 0.000
y 1.764 3.124 0.000
z 0.000 0.000 0.613


<r2> (average value of r2) Å2
<r2> 55.600
(<r2>)1/2 7.457