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/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.139314
Energy at 298.15K-454.143344
HF Energy-453.720674
Nuclear repulsion energy54.904872
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/6-311+G(3df,2p)
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 3496 3297 7.09      
2 A1 1374 1295 44.57      
3 A1 629 593 5.73      
4 E 3597 3393 71.49      
4 E 3597 3393 71.50      
5 E 1684 1588 30.09      
5 E 1684 1588 30.09      
6 E 868 818 14.75      
6 E 868 818 14.75      

Unscaled Zero Point Vibrational Energy (zpe) 8898.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8392.3 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/6-311+G(3df,2p)
ABC
6.17646 0.40508 0.40508

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.087
S2 0.000 0.000 0.746
H3 0.000 0.950 -1.442
H4 0.823 -0.475 -1.442
H5 -0.823 -0.475 -1.442

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83301.01421.01421.0142
S21.83302.38522.38522.3852
H31.01422.38521.64561.6456
H41.01422.38521.64561.6456
H51.01422.38521.64561.6456

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.481 S2 N1 H4 110.481
S2 N1 H5 110.481 H3 N1 H4 108.442
H3 N1 H5 108.442 H4 N1 H5 108.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability