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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	-454.179756
Energy at 298.15K	-454.175430
HF Energy	-453.674686
Nuclear repulsion energy	58.208568

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.619	0.000
H3	-1.317	-0.783	0.000
H4	0.499	1.452	0.825
H5	0.499	1.452	-0.825

	N1	S2	H3	H4	H5
N1		1.7309	2.3155	1.0160	1.0160
S2	1.7309		1.3409	2.2813	2.2813
H3	2.3155	1.3409		2.9955	2.9955
H4	1.0160	2.2813	2.9955		1.6507
H5	1.0160	2.2813	2.9955	1.6507

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.988		S2	N1	H4	111.107
S2	N1	H5	111.107		H4	N1	H5	110.042

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: G2

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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	hartrees
Energy at 0K	-454.179469
Energy at 298.15K	-454.183494
HF Energy	-453.673838
Nuclear repulsion energy	58.403701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3549	5.09
2	A'	2827	2663	81.60
3	A'	1800	1696	15.37
4	A'	1137	1071	58.25
5	A'	942	888	28.51
6	A'	716	675	186.50
7	A"	3876	3652	25.10
8	A"	1229	1158	1.88
9	A"	571	538	4.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.099	0.000
S2	0.083	-0.610	0.000
H3	-1.235	-0.915	0.000
H4	-0.340	1.494	0.834
H5	-0.340	1.494	-0.834

	N1	S2	H3	H4	H5
N1		1.7095	2.4069	1.0150	1.0150
S2	1.7095		1.3528	2.3024	2.3024
H3	2.4069	1.3528		2.7010	2.7010
H4	1.0150	2.3024	2.7010		1.6676
H5	1.0150	2.3024	2.7010	1.6676

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: G2

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)