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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	-453.801006
Energy at 298.15K	-453.804656
HF Energy	-453.608654
Nuclear repulsion energy	54.906369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3381	4.08
2	A'	2406	2319	69.61
3	A'	1680	1618	18.80
4	A'	956	921	28.37
5	A'	869	837	80.90
6	A'	528	509	67.17
7	A"	3642	3510	8.36
8	A"	1118	1077	2.00
9	A"	436	420	91.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.020	1.179	0.000
S2	0.020	-0.658	0.000
H3	-1.358	-0.809	0.000
H4	0.453	1.538	0.849
H5	0.453	1.538	-0.849

	N1	S2	H3	H4	H5
N1		1.8372	2.4194	1.0180	1.0180
S2	1.8372		1.3862	2.3935	2.3935
H3	2.4194	1.3862		3.0837	3.0837
H4	1.0180	2.3935	3.0837		1.6972
H5	1.0180	2.3935	3.0837	1.6972

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-453.797862
Energy at 298.15K	-453.801431
HF Energy	-453.607122
Nuclear repulsion energy	55.544742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3442	2.70
2	A'	2256	2174	167.02
3	A'	1672	1611	7.86
4	A'	939	905	33.55
5	A'	802	773	42.74
6	A'	375	361	316.18
7	A"	3721	3585	17.54
8	A"	1098	1058	5.95
9	A"	536	516	4.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.075	1.150	0.000
S2	0.075	-0.644	0.000
H3	-1.300	-0.939	0.000
H4	-0.215	1.594	0.862
H5	-0.215	1.594	-0.862

	N1	S2	H3	H4	H5
N1		1.7938	2.5010	1.0123	1.0123
S2	1.7938		1.4063	2.4155	2.4155
H3	2.5010	1.4063		2.8872	2.8872
H4	1.0123	2.4155	2.8872		1.7243
H5	1.0123	2.4155	2.8872	1.7243

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.276		S2	N1	H4	110.622
S2	N1	H5	110.622		H4	N1	H5	112.945

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.126		S2	N1	H4	116.008
S2	N1	H5	116.008		H4	N1	H5	116.792

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)