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/6-311G**

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/6-311G**
 hartrees
Energy at 0K-527.914266
Energy at 298.15K-527.915152
HF Energy-527.693044
Nuclear repulsion energy87.934458
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/6-311G**
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' 1805 1805 275.23 4.44 0.75 0.86
2 A' 836 836 109.23 28.23 0.41 0.58
3 A' 544 544 1.45 3.19 0.58 0.73

Unscaled Zero Point Vibrational Energy (zpe) 1592.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1592.6 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/6-311G**
ABC
7.62091 0.21637 0.21039

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 0.000
S2 -0.507 -0.892 0.000
O3 1.014 1.240 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59621.1880
S21.59622.6193
O31.18802.6193

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 139.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability