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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-454.213694
Energy at 298.15K-454.217733
HF Energy-453.729207
Nuclear repulsion energy55.014244
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/aug-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 3510 3338 6.43      
2 A1 1362 1295 49.71      
3 A1 645 613 5.16      
4 E 3594 3418 71.61      
4 E 3594 3418 71.61      
5 E 1682 1599 30.94      
5 E 1682 1599 30.95      
6 E 866 823 12.16      
6 E 866 823 12.16      

Unscaled Zero Point Vibrational Energy (zpe) 8899.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8463.3 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=FULL/aug-cc-pVTZ
ABC
6.19215 0.40664 0.40664

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.086
S2 0.000 0.000 0.744
H3 0.000 0.949 -1.436
H4 0.822 -0.474 -1.436
H5 -0.822 -0.474 -1.436

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83021.01161.01161.0116
S21.83022.37842.37842.3784
H31.01162.37841.64361.6436
H41.01162.37841.64361.6436
H51.01162.37841.64361.6436

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.283 S2 N1 H4 110.283
S2 N1 H5 110.283 H3 N1 H4 108.647
H3 N1 H5 108.647 H4 N1 H5 108.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability