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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	-66.027619
Energy at 298.15K	-66.031274
HF Energy	-66.027619
Nuclear repulsion energy	27.393629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3452	13.43
2	A'	2679	2411	40.07
3	A'	1768	1591	9.98
4	A'	1085	976	7.99
5	A'	849	764	41.45
6	A'	434	390	361.90
7	A"	3994	3594	43.49
8	A"	1156	1040	10.59
9	A"	512	461	65.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.032	1.118	0.000
S2	0.032	-0.633	0.000
H3	-1.309	-0.829	0.000
H4	0.291	1.565	0.849
H5	0.291	1.565	-0.849

	N1	S2	H3	H4	H5
N1		1.7515	2.3639	0.9943	0.9943
S2	1.7515		1.3545	2.3709	2.3709
H3	2.3639	1.3545		3.0022	3.0022
H4	0.9943	2.3709	3.0022		1.6989
H5	0.9943	2.3709	3.0022	1.6989

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HF/LANL2DZ

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	3453	13.47
2	A'	2679	2411	40.21
3	A'	1768	1591	9.90
4	A'	1085	977	7.91
5	A'	849	764	41.13
6	A'	431	388	363.92
7	A"	3995	3595	43.53
8	A"	1155	1039	10.69
9	A"	512	461	65.11

	N1	S2	H3	H4	H5
N1		1.7513	2.3636	0.9942	0.9942
S2	1.7513		1.3545	2.3713	2.3713
H3	2.3636	1.3545		3.0018	3.0018
H4	0.9942	2.3713	3.0018		1.6987
H5	0.9942	2.3713	3.0018	1.6987

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.308		S2	N1	H4	116.699
S2	N1	H5	116.699		H4	N1	H5	117.365

Number	Element	Mulliken
1	N	-0.989
2	S	0.177
3	H	0.082
4	H	0.365
5	H	0.365

	x	y	z	Total
	-0.067	0.883	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	2.730	0.596	0.000
y	0.596	4.221	0.000
z	0.000	0.000	1.429

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)