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

using model chemistry: ROHF/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/cc-pV(T+d)Z
 hartrees
Energy at 0K-526.783537
Energy at 298.15K 
HF Energy-526.783537
Nuclear repulsion energy89.931748
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 ROHF/cc-pV(T+d)Z
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' 1924 1924 1024.46      
2 A' 814 814 154.21      
3 A' 521 521 6.63      

Unscaled Zero Point Vibrational Energy (zpe) 1628.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1628.9 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 ROHF/cc-pV(T+d)Z
ABC
9.29742 0.22306 0.21783

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.608 0.000
S2 -0.462 -0.901 0.000
O3 0.925 1.269 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.57771.1369
S21.57772.5754
O31.13692.5754

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 142.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.204      
2 S -0.070      
3 O -0.134      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.240 0.055 0.000 0.246
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.091 -0.252 -0.003
y -0.252 -22.819 -0.001
z -0.003 -0.001 -23.143
Traceless
 xyz
x -2.111 -0.252 -0.003
y -0.252 1.298 -0.001
z -0.003 -0.001 0.812
Polar
3z2-r21.625
x2-y2-2.273
xy-0.252
xz-0.003
yz-0.001


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


<r2> (average value of r2) Å2
<r2> 53.507
(<r2>)1/2 7.315