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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	-453.622395
Energy at 298.15K	-453.626052
HF Energy	-453.622395
Nuclear repulsion energy	57.044280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3454	13.54
2	A'	2632	2370	46.28
3	A'	1771	1594	10.54
4	A'	1089	981	7.87
5	A'	845	761	43.23
6	A'	434	391	360.34
7	A"	3993	3595	44.27
8	A"	1156	1041	8.63
9	A"	515	464	59.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.032	1.114	0.000
S2	0.032	-0.631	0.000
H3	-1.308	-0.828	0.000
H4	0.290	1.564	0.848
H5	0.290	1.564	-0.848

	N1	S2	H3	H4	H5
N1		1.7457	2.3596	0.9942	0.9942
S2	1.7457		1.3537	2.3675	2.3675
H3	2.3596	1.3537		2.9989	2.9989
H4	0.9942	2.3675	2.9989		1.6970
H5	0.9942	2.3675	2.9989	1.6970

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HF/SDD

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'	3837	3454	13.53
2	A'	2633	2370	46.18
3	A'	1770	1594	10.53
4	A'	1089	981	7.86
5	A'	845	761	43.26
6	A'	433	390	360.14
7	A"	3993	3596	44.27
8	A"	1156	1041	8.62
9	A"	515	464	59.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.032	1.115	0.000
S2	0.032	-0.631	0.000
H3	-1.308	-0.828	0.000
H4	0.290	1.564	0.848
H5	0.290	1.564	-0.848

	N1	S2	H3	H4	H5
N1		1.7459	2.3594	0.9942	0.9942
S2	1.7459		1.3537	2.3676	2.3676
H3	2.3594	1.3537		2.9986	2.9986
H4	0.9942	2.3676	2.9986		1.6969
H5	0.9942	2.3676	2.9986	1.6969

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.369		S2	N1	H4	116.874
S2	N1	H5	116.874		H4	N1	H5	117.178

Number	Element	Mulliken
1	N	-1.006
2	S	0.185
3	H	0.088
4	H	0.366
5	H	0.366

	x	y	z	Total
	-0.059	0.822	0.000	0.824
CHELPG
AIM
ESP

	x	y	z
x	2.741	0.608	0.000
y	0.608	4.205	0.000
z	0.000	0.000	1.925

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HF/SDD

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)