return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-527.815588
Energy at 298.15K-527.816476
HF Energy-527.640550
Nuclear repulsion energy87.740645
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 B2PLYP=FULL/6-31+G**
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' 1781 1693 336.36 40.96 0.62 0.77
2 A' 870 827 138.38 42.03 0.60 0.75
3 A' 539 513 0.34 6.83 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 1594.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1516.7 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 B2PLYP=FULL/6-31+G**
ABC
7.53514 0.21574 0.20973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 0.000
S2 -0.514 -0.888 0.000
O3 1.029 1.236 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59081.2005
S21.59082.6255
O31.20052.6255

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 139.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability