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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for NH2SH (Thiohydroxylamine)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
4.93675 0.47493 0.46620
4.94732 0.47839 0.47023
Rotational Constants from 1983Lov/Sue:316
Calculated rotational constants for NH2SH (Thiohydroxylamine).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rNS 1.719 1 2 1983Lov/Sue:316
rSH 1.344 2 3 1983Lov/Sue:316 trans
rHN 1.008 1 4 1983Lov/Sue:316
aHSN 96.2 1 2 3 1983Lov/Sue:316
aHNS 110.6 2 1 4 1983Lov/Sue:316
aHNH 110.2 4 1 5 1983Lov/Sue:316
rNS 1.705 1 2 1983Lov/Sue:316
rHS 1.351 2 3 1983Lov/Sue:316
rHN 1.008 1 4 1983Lov/Sue:316
aHSN 101.9 1 2 3 1983Lov/Sue:316
aHNS 112.7 2 1 4 1983Lov/Sue:316
aHNH 111.6 4 1 5 1983Lov/Sue:316
picture of Thiohydroxylamine

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-S 1
H-N 2
H-S 1

Atom x (Å) y (Å) z (Å)
N1 0.0164 1.1023 0.0000
S2 0.0164 -0.6167 0.0000
H3 -1.3197 -0.7619 0.0000
H4 0.4710 1.4569 0.8268
H5 0.4710 1.4569 -0.8268
N1 0.0825 1.0956 0.0000
S2 0.0825 -0.6094 0.0000
H3 -1.2394 -0.8880 0.0000
H4 -0.3295 1.4846 0.8337
H5 -0.3295 1.4846 -0.8337

Atom - Atom Distances (Å)

  N1 S2 H3 H4 H5 N6 S7 H8 H9 H10
N11.71902.29351.00801.00800.06641.71292.35330.98020.9802
S21.71901.34402.27822.27821.71360.06651.28482.28702.2870
H32.29351.34402.96872.96872.32741.41050.14952.59272.5927
H41.00802.27822.96871.65370.98242.25933.01790.80101.8436
H51.00802.27822.96871.65370.98242.25933.01791.84360.8010
N60.06641.71362.32740.98240.98241.70502.38371.00801.0080
S71.71290.06651.41052.25932.25931.70501.35102.29122.2912
H82.35331.28480.14953.01793.01792.38371.35102.67432.6743
H90.98022.28702.59270.80101.84361.00802.29122.67431.6673
H100.98022.28702.59271.84360.80101.00802.29122.67431.6673

Calculated geometries for NH2SH (Thiohydroxylamine).
References
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squib reference DOI
1983Lov/Sue:316 FL Lovas, RD Suenram, WJ Stevens "Reaction Products from a Discharge of N2 and H2S: The microwave Spectrum of NH2SH" J. Mol. Spect. 100, 316-331 (1983) 10.1016/0022-2852(83)90089-9

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