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: CCSD=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD=FULL/cc-pCVDZ
 hartrees
Energy at 0K-527.481385
Energy at 298.15K 
HF Energy-526.729430
Nuclear repulsion energy94.970956
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 CCSD=FULL/cc-pCVDZ
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' 1190 1190 97.26      
2 A' 947 947 6.02      
3 A' 327 327 37.26      

Unscaled Zero Point Vibrational Energy (zpe) 1232.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1232.2 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 CCSD=FULL/cc-pCVDZ
ABC
1.95278 0.32260 0.27686

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.363 0.000
N2 1.406 -0.284 0.000
O3 -1.231 -0.477 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54791.4895
N21.54792.6441
O31.48952.6441

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 121.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability