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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	-454.722731
Energy at 298.15K	-454.726510
HF Energy	-454.722731
Nuclear repulsion energy	58.022525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3406	8.54
2	A'	2677	2556	14.44
3	A'	1637	1563	11.90
4	A'	1058	1010	8.27
5	A'	903	862	34.52
6	A'	652	622	89.87
7	A"	3666	3500	23.67
8	A"	1145	1093	1.35
9	A"	460	439	47.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.099	0.000
S2	0.015	-0.612	0.000
H3	-1.320	-0.790	0.000
H4	0.492	1.440	0.823
H5	0.492	1.440	-0.823

	N1	S2	H3	H4	H5
N1		1.7111	2.3129	1.0105	1.0105
S2	1.7111		1.3465	2.2613	2.2613
H3	2.3129	1.3465		2.9883	2.9883
H4	1.0105	2.2613	2.9883		1.6463
H5	1.0105	2.2613	2.9883	1.6463

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-454.722311
Energy at 298.15K	-454.726141
HF Energy	-454.722311
Nuclear repulsion energy	58.288566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3409	3.87
2	A'	2593	2475	44.86
3	A'	1624	1550	12.21
4	A'	1032	985	27.80
5	A'	903	862	15.25
6	A'	622	593	144.17
7	A"	3679	3512	22.93
8	A"	1124	1073	1.88
9	A"	558	533	2.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.088	0.000
S2	0.083	-0.604	0.000
H3	-1.236	-0.919	0.000
H4	-0.336	1.480	0.831
H5	-0.336	1.480	-0.831

	N1	S2	H3	H4	H5
N1		1.6918	2.4015	1.0094	1.0094
S2	1.6918		1.3562	2.2822	2.2822
H3	2.4015	1.3562		2.6937	2.6937
H4	1.0094	2.2822	2.6937		1.6610
H5	1.0094	2.2822	2.6937	1.6610

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.592		S2	N1	H4	109.678
S2	N1	H5	109.678		H4	N1	H5	109.094

Number	Element	Mulliken
1	N	-0.554
2	S	-0.181
3	H	0.168
4	H	0.284
5	H	0.284

	x	y	z	Total
	0.492	1.070	0.000	1.178
CHELPG
AIM
ESP

	x	y	z
x	3.405	0.447	0.000
y	0.447	4.425	0.000
z	0.000	0.000	3.182

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)