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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	-454.634915
Energy at 298.15K	-454.638473
HF Energy	-454.634915
Nuclear repulsion energy	54.856972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3412	3412	4.07
2	A'	2415	2415	85.22
3	A'	1620	1620	15.72
4	A'	937	937	11.24
5	A'	835	835	64.28
6	A'	440	440	64.13
7	A"	3564	3564	4.59
8	A"	1096	1096	1.66
9	A"	431	431	94.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	1.183	0.000
S2	0.018	-0.657	0.000
H3	-1.361	-0.807	0.000
H4	0.479	1.519	0.847
H5	0.479	1.519	-0.847

	N1	S2	H3	H4	H5
N1		1.8406	2.4210	1.0214	1.0214
S2	1.8406		1.3869	2.3805	2.3805
H3	2.4210	1.3869		3.0845	3.0845
H4	1.0214	2.3805	3.0845		1.6937
H5	1.0214	2.3805	3.0845	1.6937

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/6-31G

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'	3412	3412	4.05
2	A'	2416	2416	85.29
3	A'	1621	1621	15.73
4	A'	937	937	11.35
5	A'	835	835	64.09
6	A'	441	441	64.31
7	A"	3564	3564	4.58
8	A"	1097	1097	1.66
9	A"	431	431	94.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.183	0.000
S2	0.017	-0.657	0.000
H3	-1.361	-0.806	0.000
H4	0.479	1.519	0.847
H5	0.479	1.519	-0.847

	N1	S2	H3	H4	H5
N1		1.8400	2.4204	1.0214	1.0214
S2	1.8400		1.3867	2.3799	2.3799
H3	2.4204	1.3867		3.0840	3.0840
H4	1.0214	2.3799	3.0840		1.6935
H5	1.0214	2.3799	3.0840	1.6935

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.180		S2	N1	H4	109.185
S2	N1	H5	109.185		H4	N1	H5	112.023

Number	Element	Mulliken
1	N	-0.803
2	S	0.096
3	H	0.076
4	H	0.315
5	H	0.315

	x	y	z	Total
	0.645	0.839	0.000	1.058
CHELPG
AIM
ESP

	x	y	z
x	3.063	0.622	0.000
y	0.622	4.487	0.000
z	0.000	0.000	2.383

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)