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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	-454.461156
Energy at 298.15K	-454.464734
HF Energy	-454.461156
Nuclear repulsion energy	56.112362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3462	11.81
2	A'	2482	2375	84.86
3	A'	1658	1586	16.48
4	A'	986	943	7.16
5	A'	821	785	53.19
6	A'	385	369	239.29
7	A"	3774	3610	27.62
8	A"	1102	1054	7.36
9	A"	509	487	71.55

Atom	x (Å)	y (Å)	z (Å)
N1	0.027	1.139	0.000
S2	0.027	-0.641	0.000
H3	-1.341	-0.829	0.000
H4	0.362	1.552	0.856
H5	0.362	1.552	-0.856

	N1	S2	H3	H4	H5
N1		1.7796	2.3971	1.0076	1.0076
S2	1.7796		1.3808	2.3771	2.3771
H3	2.3971	1.3808		3.0500	3.0500
H4	1.0076	2.3771	3.0500		1.7121
H5	1.0076	2.3771	3.0500	1.7121

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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'	3619	3462	11.80
2	A'	2482	2375	84.78
3	A'	1658	1586	16.50
4	A'	986	943	7.19
5	A'	821	785	53.26
6	A'	386	369	238.79
7	A"	3774	3610	27.60
8	A"	1103	1055	7.32
9	A"	509	487	71.63

	N1	S2	H3	H4	H5
N1		1.7797	2.3970	1.0077	1.0077
S2	1.7797		1.3808	2.3769	2.3769
H3	2.3970	1.3808		3.0498	3.0498
H4	1.0077	2.3769	3.0498		1.7122
H5	1.0077	2.3769	3.0498	1.7122

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.864		S2	N1	H4	114.170
S2	N1	H5	114.170		H4	N1	H5	116.333

Number	Element	Mulliken
1	N	-0.912
2	S	0.147
3	H	0.077
4	H	0.344
5	H	0.344

	x	y	z	Total
	0.238	1.054	0.000	1.081
CHELPG
AIM
ESP

	x	y	z
x	2.906	0.617	0.000
y	0.617	4.112	0.000
z	0.000	0.000	2.292

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)