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: MP3=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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-454.195464
Energy at 298.15K-454.199499
HF Energy-453.726640
Nuclear repulsion energy55.006558
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 MP3=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 3543 3304 10.70      
2 A1 1360 1268 42.81      
3 A1 645 602 5.56      
4 E 3642 3397 76.30      
4 E 3642 3397 76.31      
5 E 1691 1577 34.04      
5 E 1691 1577 34.04      
6 E 860 802 18.90      
6 E 860 802 18.90      

Unscaled Zero Point Vibrational Energy (zpe) 8967.1 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8362.8 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 MP3=FULL/cc-pVTZ
ABC
6.22255 0.40591 0.40591

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

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 0.745
H3 0.000 0.947 -1.437
H4 0.820 -0.473 -1.437
H5 -0.820 -0.473 -1.437

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83241.00901.00901.0090
S21.83242.37822.37822.3782
H31.00902.37821.63951.6395
H41.00902.37821.63951.6395
H51.00902.37821.63951.6395

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.255 S2 N1 H4 110.255
S2 N1 H5 110.255 H3 N1 H4 108.676
H3 N1 H5 108.676 H4 N1 H5 108.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability