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All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no CS cis 1A'

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.719771
Energy at 298.15K 
HF Energy-454.719771
Nuclear repulsion energy58.120243
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 M06-2X/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3561 3561 10.51 107.57 0.08 0.15
2 A' 2687 2687 6.18 135.36 0.26 0.41
3 A' 1626 1626 13.77 3.99 0.72 0.84
4 A' 1060 1060 8.23 7.45 0.43 0.60
5 A' 880 880 26.18 8.35 0.21 0.35
6 A' 647 647 112.36 5.51 0.25 0.40
7 A" 3653 3653 36.34 45.86 0.75 0.86
8 A" 1129 1129 1.51 0.65 0.75 0.86
9 A" 411 411 42.68 0.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7827.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7827.1 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 M06-2X/6-311+G(3df,2p)
ABC
4.97312 0.48018 0.47163

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.016 1.094 0.000
S2 0.016 -0.612 0.000
H3 -1.312 -0.783 0.000
H4 0.470 1.458 0.827
H5 0.470 1.458 -0.827

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.70622.30021.01041.0104
S21.70621.33962.27422.2742
H32.30021.33962.98022.9802
H41.01042.27422.98021.6530
H51.01042.27422.98021.6530

picture of Thiohydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S2 H3 97.356 S2 N1 H4 111.079
S2 N1 H5 111.079 H4 N1 H5 109.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.520      
2 S -0.114      
3 H 0.160      
4 H 0.237      
5 H 0.237      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.482 0.958 0.000 1.072
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.507 3.442 0.000
y 3.442 -19.162 0.000
z 0.000 0.000 -20.439
Traceless
 xyz
x 0.293 3.442 0.000
y 3.442 0.811 0.000
z 0.000 0.000 -1.104
Polar
3z2-r2-2.208
x2-y2-0.345
xy3.442
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.240 0.249 0.000
y 0.249 5.419 0.000
z 0.000 0.000 4.209


<r2> (average value of r2) Å2
<r2> 35.079
(<r2>)1/2 5.923

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-454.719496
Energy at 298.15K-454.723260
HF Energy-454.719496
Nuclear repulsion energy58.289755
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 M06-2X/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3563 3563 6.08      
2 A' 2597 2597 22.11      
3 A' 1612 1612 13.75      
4 A' 1027 1027 20.11      
5 A' 883 883 19.33      
6 A' 598 598 140.11      
7 A" 3665 3665 35.43      
8 A" 1103 1103 1.96      
9 A" 491 491 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 7769.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7769.4 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 M06-2X/6-311+G(3df,2p)
ABC
4.99190 0.48329 0.47539

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.082 1.087 0.000
S2 0.082 -0.606 0.000
H3 -1.235 -0.896 0.000
H4 -0.320 1.492 0.833
H5 -0.320 1.492 -0.833

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.69262.37961.00961.0096
S21.69261.34802.29242.2924
H32.37961.34802.68882.6888
H41.00962.29242.68881.6660
H51.00962.29242.68881.6660

picture of Thiohydroxylamine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S2 H3 102.411 S2 N1 H4 113.645
S2 N1 H5 113.645 H4 N1 H5 111.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.503      
2 S -0.097      
3 H 0.135      
4 H 0.232      
5 H 0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.892 1.059 0.000 2.168
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.288 -1.069 0.000
y -1.069 -18.511 0.000
z 0.000 0.000 -20.380
Traceless
 xyz
x -0.843 -1.069 0.000
y -1.069 1.823 0.000
z 0.000 0.000 -0.980
Polar
3z2-r2-1.960
x2-y2-1.777
xy-1.069
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.288 0.238 0.000
y 0.238 5.388 0.000
z 0.000 0.000 4.187


<r2> (average value of r2) Å2
<r2> 34.984
(<r2>)1/2 5.915