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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	-452.363554
Energy at 298.15K	-452.367119
HF Energy	-452.363554
Nuclear repulsion energy	56.071638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3330	11.76
2	A'	2464	2362	43.23
3	A'	1677	1608	15.60
4	A'	963	924	20.32
5	A'	856	821	40.08
6	A'	479	459	131.18
7	A"	3606	3457	16.92
8	A"	1126	1080	1.66
9	A"	383	368	88.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.020	1.145	0.000
S2	0.020	-0.639	0.000
H3	-1.336	-0.822	0.000
H4	0.439	1.518	0.851
H5	0.439	1.518	-0.851

	N1	S2	H3	H4	H5
N1		1.7839	2.3886	1.0198	1.0198
S2	1.7839		1.3678	2.3565	2.3565
H3	2.3886	1.3678		3.0578	3.0578
H4	1.0198	2.3565	3.0578		1.7028
H5	1.0198	2.3565	3.0578	1.7028

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: M06-2X/3-21G

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'	3478	3334	11.85
2	A'	2466	2364	43.33
3	A'	1676	1607	15.58
4	A'	964	924	19.77
5	A'	855	820	40.11
6	A'	474	455	133.31
7	A"	3611	3462	17.11
8	A"	1125	1079	1.71
9	A"	384	368	87.81

	N1	S2	H3	H4	H5
N1		1.7838	2.3875	1.0196	1.0196
S2	1.7838		1.3676	2.3572	2.3572
H3	2.3875	1.3676		3.0566	3.0566
H4	1.0196	2.3572	3.0566		1.7032
H5	1.0196	2.3572	3.0566	1.7032

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.679		S2	N1	H4	111.453
S2	N1	H5	111.453		H4	N1	H5	113.194

Number	Element	Mulliken
1	N	-0.822
2	S	0.105
3	H	0.087
4	H	0.315
5	H	0.315

	x	y	z	Total
	0.452	0.974	0.000	1.073
CHELPG
AIM
ESP

	x	y	z
x	2.760	0.740	0.000
y	0.740	3.932	0.000
z	0.000	0.000	1.958

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)