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 NSO (sulfinyl amidogen)

using model chemistry: CID/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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-527.317260
Energy at 298.15K-527.318019
HF Energy-526.811702
Nuclear repulsion energy97.952575
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 CID/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' 1332 1332 229.97      
2 A' 886 886 43.15      
3 A' 394 394 39.26      

Unscaled Zero Point Vibrational Energy (zpe) 1305.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1305.9 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 CID/daug-cc-pVTZ
ABC
1.92291 0.35062 0.29655

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.365 0.000
N2 1.350 -0.306 0.000
O3 -1.181 -0.462 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50781.4423
N21.50782.5365
O31.44232.5365

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 118.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability