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: B2PLYP=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-454.586989
Energy at 298.15K-454.590998
HF Energy-454.443116
Nuclear repulsion energy54.747135
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/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 A1 3461 3308 5.30      
2 A1 1335 1276 32.22      
3 A1 617 590 3.63      
4 E 3561 3404 72.73      
4 E 3561 3404 72.74      
5 E 1668 1594 34.06      
5 E 1667 1594 34.06      
6 E 844 806 19.76      
6 E 844 806 19.76      

Unscaled Zero Point Vibrational Energy (zpe) 8779.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8391.0 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/cc-pVTZ
ABC
6.17451 0.40207 0.40207

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.092
S2 0.000 0.000 0.749
H3 0.000 0.950 -1.446
H4 0.823 -0.475 -1.446
H5 -0.823 -0.475 -1.446

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84061.01391.01391.0139
S21.84062.39122.39122.3912
H31.01392.39121.64591.6459
H41.01392.39121.64591.6459
H51.01392.39121.64591.6459

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.413 S2 N1 H4 110.413
S2 N1 H5 110.413 H3 N1 H4 108.513
H3 N1 H5 108.513 H4 N1 H5 108.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability