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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	-454.513984
Energy at 298.15K	-454.517771
HF Energy	-454.513984
Nuclear repulsion energy	57.658602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3373	6.26
2	A'	2693	2561	38.09
3	A'	1681	1599	17.25
4	A'	1051	1000	15.36
5	A'	915	870	52.30
6	A'	665	632	88.43
7	A"	3650	3471	17.66
8	A"	1165	1108	1.74
9	A"	468	445	66.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.108	0.000
S2	0.014	-0.616	0.000
H3	-1.323	-0.792	0.000
H4	0.495	1.450	0.825
H5	0.495	1.450	-0.825

	N1	S2	H3	H4	H5
N1		1.7244	2.3240	1.0140	1.0140
S2	1.7244		1.3494	2.2759	2.2759
H3	2.3240	1.3494		3.0023	3.0023
H4	1.0140	2.2759	3.0023		1.6500
H5	1.0140	2.2759	3.0023	1.6500

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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	-454.512593
Energy at 298.15K	-454.516427
HF Energy	-454.512593
Nuclear repulsion energy	57.962750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3378	2.20
2	A'	2569	2443	103.35
3	A'	1663	1582	13.56
4	A'	1032	981	45.67
5	A'	901	857	21.77
6	A'	628	598	186.61
7	A"	3664	3484	17.90
8	A"	1144	1088	2.88
9	A"	569	541	4.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.094	0.000
S2	0.083	-0.607	0.000
H3	-1.242	-0.929	0.000
H4	-0.328	1.496	0.834
H5	-0.328	1.496	-0.834

	N1	S2	H3	H4	H5
N1		1.7014	2.4182	1.0129	1.0129
S2	1.7014		1.3630	2.2996	2.2996
H3	2.4182	1.3630		2.7225	2.7225
H4	1.0129	2.2996	2.7225		1.6682
H5	1.0129	2.2996	2.7225	1.6682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.490		S2	N1	H4	109.688
S2	N1	H5	109.688		H4	N1	H5	108.894

Number	Element	Mulliken
1	N	-0.845
2	S	0.021
3	H	0.115
4	H	0.354
5	H	0.354

	x	y	z	Total
	0.609	0.969	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	3.047	0.533	0.000
y	0.533	4.037	0.000
z	0.000	0.000	2.647

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)