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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-453.743676
Energy at 298.15K	-453.747501
HF Energy	-453.743676
Nuclear repulsion energy	58.659435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3413	11.15
2	A'	2829	2564	12.70
3	A'	1765	1600	14.71
4	A'	1134	1027	10.63
5	A'	918	832	28.13
6	A'	685	621	145.97
7	A"	3862	3500	33.92
8	A"	1206	1094	2.10
9	A"	467	424	51.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	1.084	0.000
S2	0.018	-0.607	0.000
H3	-1.295	-0.800	0.000
H4	0.436	1.462	0.819
H5	0.436	1.462	-0.819

	N1	S2	H3	H4	H5
N1		1.6905	2.2966	0.9944	0.9944
S2	1.6905		1.3278	2.2636	2.2636
H3	2.2966	1.3278		2.9639	2.9639
H4	0.9944	2.2636	2.9639		1.6388
H5	0.9944	2.2636	2.9639	1.6388

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HF/Def2TZVPP

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-453.744002
Energy at 298.15K	-453.747892
HF Energy	-453.744002
Nuclear repulsion energy	58.810615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3409	6.37
2	A'	2772	2513	35.73
3	A'	1755	1591	14.04
4	A'	1123	1018	25.73
5	A'	930	843	19.82
6	A'	673	610	168.29
7	A"	3865	3503	32.20
8	A"	1192	1081	2.24
9	A"	562	509	1.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.079	1.078	0.000
S2	0.079	-0.602	0.000
H3	-1.224	-0.892	0.000
H4	-0.298	1.488	0.824
H5	-0.298	1.488	-0.824

	N1	S2	H3	H4	H5
N1		1.6792	2.3614	0.9942	0.9942
S2	1.6792		1.3346	2.2774	2.2774
H3	2.3614	1.3346		2.6833	2.6833
H4	0.9942	2.2774	2.6833		1.6470
H5	0.9942	2.2774	2.6833	1.6470

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.368		S2	N1	H4	112.329
S2	N1	H5	112.329		H4	N1	H5	110.982

Number	Element	Mulliken
1	N	-0.406
2	S	-0.010
3	H	0.068
4	H	0.174
5	H	0.174

	x	y	z	Total
	0.398	0.997	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	3.613	0.345	0.000
y	0.345	4.667	0.000
z	0.000	0.000	3.084

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)