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

	hartrees
Energy at 0K	-454.665413
Energy at 298.15K	-454.668992
HF Energy	-454.665413
Nuclear repulsion energy	55.504970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3410	6.65
2	A'	2450	2357	80.42
3	A'	1648	1585	16.41
4	A'	964	928	8.14
5	A'	813	782	65.66
6	A'	425	409	149.89
7	A"	3692	3552	14.61
8	A"	1099	1057	4.07
9	A"	472	454	80.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	1.160	0.000
S2	0.023	-0.649	0.000
H3	-1.350	-0.823	0.000
H4	0.413	1.543	0.852
H5	0.413	1.543	-0.852

	N1	S2	H3	H4	H5
N1		1.8084	2.4111	1.0126	1.0126
S2	1.8084		1.3837	2.3836	2.3836
H3	2.4111	1.3837		3.0706	3.0706
H4	1.0126	2.3836	3.0706		1.7045
H5	1.0126	2.3836	3.0706	1.7045

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-31G

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'	3547	3412	6.76
2	A'	2451	2357	80.98
3	A'	1647	1584	16.32
4	A'	965	928	7.94
5	A'	811	781	64.83
6	A'	419	403	154.05
7	A"	3695	3555	14.96
8	A"	1098	1057	4.19
9	A"	473	455	80.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	1.159	0.000
S2	0.023	-0.649	0.000
H3	-1.350	-0.823	0.000
H4	0.410	1.544	0.853
H5	0.410	1.544	-0.853

	N1	S2	H3	H4	H5
N1		1.8077	2.4108	1.0124	1.0124
S2	1.8077		1.3836	2.3840	2.3840
H3	2.4108	1.3836		3.0698	3.0698
H4	1.0124	2.3840	3.0698		1.7054
H5	1.0124	2.3840	3.0698	1.7054

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.215		S2	N1	H4	112.238
S2	N1	H5	112.238		H4	N1	H5	114.630

Number	Element	Mulliken
1	N	-0.838
2	S	0.133
3	H	0.067
4	H	0.319
5	H	0.319

	x	y	z	Total
	0.447	0.922	0.000	1.025
CHELPG
AIM
ESP

	x	y	z
x	2.957	0.639	0.000
y	0.639	4.292	0.000
z	0.000	0.000	2.322

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)