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All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-454.090935
Energy at 298.15K 
HF Energy-453.714634
Nuclear repulsion energy56.485048
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 QCISD(T)/daug-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 A' 3465 3465        
2 A' 2665 2665        
3 A' 1607 1607        
4 A' 1025 1025        
5 A' 904 904        
6 A' 657 657        
7 A" 3562 3562        
8 A" 1133 1133        
9 A" 384 384        

Unscaled Zero Point Vibrational Energy (zpe) 7700.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7700.3 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 QCISD(T)/daug-cc-pVDZ
ABC
4.73778 0.45093 0.44115

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.012 1.142 0.000
S2 0.012 -0.633 0.000
H3 -1.339 -0.767 0.000
H4 0.535 1.451 0.823
H5 0.535 1.451 -0.823

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.77522.33871.02291.0229
S21.77521.35712.30072.3007
H32.33871.35713.01803.0180
H41.02292.30073.01801.6457
H51.02292.30073.01801.6457

picture of Thiohydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S2 H3 95.675 S2 N1 H4 107.557
S2 N1 H5 107.557 H4 N1 H5 107.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability