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 NH3S (sulfidoazane)

using model chemistry: CCSD=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-454.030406
Energy at 298.15K-454.034375
HF Energy-453.688458
Nuclear repulsion energy53.853382
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-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3471 3471 8.84      
2 A1 1332 1332 28.35      
3 A1 580 580 9.58      
4 E 3586 3586 60.14      
4 E 3586 3586 60.14      
5 E 1661 1661 27.23      
5 E 1661 1661 27.23      
6 E 819 819 30.62      
6 E 819 819 30.62      

Unscaled Zero Point Vibrational Energy (zpe) 8756.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8756.8 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-pVDZ
ABC
6.12048 0.38735 0.38735

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.110
S2 0.000 0.000 0.764
H3 0.000 0.954 -1.482
H4 0.827 -0.477 -1.482
H5 -0.827 -0.477 -1.482

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.87381.02411.02411.0241
S21.87382.43962.43962.4396
H31.02412.43961.65321.6532
H41.02412.43961.65321.6532
H51.02412.43961.65321.6532

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.260 S2 N1 H4 111.260
S2 N1 H5 111.260 H3 N1 H4 107.624
H3 N1 H5 107.624 H4 N1 H5 107.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability