return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-527.957225
Energy at 298.15K-527.958106
HF Energy-527.725414
Nuclear repulsion energy88.290960
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/daug-cc-pVTZ
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' 1764 1764 381.39 53.66 0.54 0.70
2 A' 858 858 106.78 12.79 0.64 0.78
3 A' 533 533 0.97 2.38 0.59 0.74

Unscaled Zero Point Vibrational Energy (zpe) 1577.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1577.2 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/daug-cc-pVTZ
ABC
8.00362 0.21751 0.21176

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.612 0.000
S2 -0.501 -0.891 0.000
O3 1.003 1.247 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58421.1870
S21.58422.6140
O31.18702.6140

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 140.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability