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

	hartrees
Energy at 0K	-452.366847
Energy at 298.15K	-452.370491
HF Energy	-452.366847
Nuclear repulsion energy	55.610954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3298	5.56
2	A'	2433	2338	58.92
3	A'	1669	1605	14.82
4	A'	979	941	12.78
5	A'	870	836	57.13
6	A'	476	458	71.58
7	A"	3563	3425	7.41
8	A"	1136	1092	0.69
9	A"	462	444	96.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.162	0.000
S2	0.017	-0.644	0.000
H3	-1.347	-0.823	0.000
H4	0.480	1.500	0.846
H5	0.480	1.500	-0.846

	N1	S2	H3	H4	H5
N1		1.8062	2.4084	1.0223	1.0223
S2	1.8062		1.3759	2.3515	2.3515
H3	2.4084	1.3759		3.0747	3.0747
H4	1.0223	2.3515	3.0747		1.6919
H5	1.0223	2.3515	3.0747	1.6919

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3295	5.48
2	A'	2435	2341	58.57
3	A'	1670	1605	14.81
4	A'	979	941	13.11
5	A'	871	837	57.32
6	A'	480	461	70.10
7	A"	3560	3422	7.27
8	A"	1137	1093	0.67
9	A"	462	444	97.22

	N1	S2	H3	H4	H5
N1		1.8066	2.4079	1.0226	1.0226
S2	1.8066		1.3756	2.3515	2.3515
H3	2.4079	1.3756		3.0744	3.0744
H4	1.0226	2.3515	3.0744		1.6918
H5	1.0226	2.3515	3.0744	1.6918

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.455		S2	N1	H4	109.329
S2	N1	H5	109.329		H4	N1	H5	111.684

Number	Element	Mulliken
1	N	-0.795
2	S	0.065
3	H	0.096
4	H	0.317
5	H	0.317

	x	y	z	Total
	0.588	0.987	0.000	1.149
CHELPG
AIM
ESP

	x	y	z
x	2.867	0.731	0.000
y	0.731	4.023	0.000
z	0.000	0.000	1.959

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3PW91/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)