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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	-454.565280
Energy at 298.15K	-454.560962
HF Energy	-454.734880
Nuclear repulsion energy	57.556128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3390	5.68
2	A'	2629	2537	16.84
3	A'	1629	1572	10.66
4	A'	1043	1007	8.24
5	A'	897	866	41.30
6	A'	633	611	70.02
7	A"	3605	3478	16.53
8	A"	1136	1096	1.20
9	A"	441	425	47.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.618	0.000
H3	-1.325	-0.793	0.000
H4	0.502	1.445	0.823
H5	0.502	1.445	-0.823

	N1	S2	H3	H4	H5
N1		1.7295	2.3288	1.0136	1.0136
S2	1.7295		1.3506	2.2741	2.2741
H3	2.3288	1.3506		3.0046	3.0046
H4	1.0136	2.2741	3.0046		1.6469
H5	1.0136	2.2741	3.0046	1.6469

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: G4

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	-454.565122
Energy at 298.15K	-454.569049
HF Energy	-454.734427
Nuclear repulsion energy	57.874438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3394	2.22
2	A'	2539	2450	50.89
3	A'	1615	1559	11.87
4	A'	1021	985	28.82
5	A'	883	852	19.78
6	A'	609	587	127.34
7	A"	3619	3492	16.25
8	A"	1116	1077	1.75
9	A"	545	526	2.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.099	0.000
S2	0.084	-0.609	0.000
H3	-1.240	-0.926	0.000
H4	-0.344	1.487	0.831
H5	-0.344	1.487	-0.831

	N1	S2	H3	H4	H5
N1		1.7073	2.4187	1.0124	1.0124
S2	1.7073		1.3612	2.2949	2.2949
H3	2.4187	1.3612		2.7048	2.7048
H4	1.0124	2.2949	2.7048		1.6627
H5	1.0124	2.2949	2.7048	1.6627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.468		S2	N1	H4	109.187
S2	N1	H5	109.187		H4	N1	H5	108.645

Number	Element	Mulliken
1	N	-0.494
2	S	-0.179
3	H	0.153
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.516	1.007	0.000	1.131
CHELPG
AIM
ESP

<r²>	35.200
(<r²>)^1/2	5.933

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: G4

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)