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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	-454.746687
Energy at 298.15K	-454.750451
HF Energy	-454.746687
Nuclear repulsion energy	58.214167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3575	7.89
2	A'	2712	2712	10.27
3	A'	1635	1635	14.35
4	A'	1065	1065	6.80
5	A'	879	879	24.70
6	A'	629	629	119.74
7	A"	3669	3669	32.44
8	A"	1132	1132	1.48
9	A"	459	459	43.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.091	0.000
S2	0.017	-0.610	0.000
H3	-1.313	-0.792	0.000
H4	0.460	1.460	0.828
H5	0.460	1.460	-0.828

	N1	S2	H3	H4	H5
N1		1.7015	2.3055	1.0087	1.0087
S2	1.7015		1.3422	2.2735	2.2735
H3	2.3055	1.3422		2.9834	2.9834
H4	1.0087	2.2735	2.9834		1.6555
H5	1.0087	2.2735	2.9834	1.6555

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-454.746563
Energy at 298.15K	-454.750377
HF Energy	-454.746563
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3575	4.02
2	A'	2633	2633	30.56
3	A'	1623	1623	13.30
4	A'	1041	1041	18.70
5	A'	894	894	18.34
6	A'	609	609	149.18
7	A"	3678	3678	31.06
8	A"	1116	1116	1.93
9	A"	542	542	1.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.084	0.000
S2	0.081	-0.605	0.000
H3	-1.236	-0.899	0.000
H4	-0.312	1.493	0.833
H5	-0.312	1.493	-0.833

	N1	S2	H3	H4	H5
N1		1.6883	2.3804	1.0081	1.0081
S2	1.6883		1.3495	2.2909	2.2909
H3	2.3804	1.3495		2.6964	2.6964
H4	1.0081	2.2909	2.6964		1.6668
H5	1.0081	2.2909	2.6964	1.6668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.783		S2	N1	H4	111.463
S2	N1	H5	111.463		H4	N1	H5	110.285

Number	Element	Mulliken
1	N	-0.415
2	S	-0.131
3	H	0.145
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.454	1.029	0.000	1.124
CHELPG
AIM
ESP

	x	y	z
x	4.289	0.230	0.000
y	0.230	5.414	0.000
z	0.000	0.000	4.216

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)