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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	-454.474950
Energy at 298.15K	-454.478672
HF Energy	-454.474950
Nuclear repulsion energy	57.246745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3385	4.27
2	A'	2558	2532	16.96
3	A'	1579	1563	10.52
4	A'	1014	1004	8.88
5	A'	897	888	37.84
6	A'	624	618	57.07
7	A"	3514	3478	13.52
8	A"	1111	1099	1.00
9	A"	427	422	47.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.120	0.000
S2	0.012	-0.620	0.000
H3	-1.339	-0.787	0.000
H4	0.528	1.434	0.825
H5	0.528	1.434	-0.825

	N1	S2	H3	H4	H5
N1		1.7393	2.3367	1.0227	1.0227
S2	1.7393		1.3614	2.2725	2.2725
H3	2.3367	1.3614		3.0164	3.0164
H4	1.0227	2.2725	3.0164		1.6504
H5	1.0227	2.2725	3.0164	1.6504

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/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	-454.474201
Energy at 298.15K	-454.477981
HF Energy	-454.474201
Nuclear repulsion energy	57.603413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3395	1.34
2	A'	2458	2433	54.70
3	A'	1563	1547	12.86
4	A'	993	983	27.33
5	A'	874	865	17.66
6	A'	592	586	117.77
7	A"	3535	3499	13.67
8	A"	1087	1076	1.66
9	A"	539	534	2.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.104	0.000
S2	0.086	-0.610	0.000
H3	-1.247	-0.941	0.000
H4	-0.364	1.482	0.835
H5	-0.364	1.482	-0.835

	N1	S2	H3	H4	H5
N1		1.7138	2.4413	1.0208	1.0208
S2	1.7138		1.3736	2.2963	2.2963
H3	2.4413	1.3736		2.7102	2.7102
H4	1.0208	2.2963	2.7102		1.6694
H5	1.0208	2.2963	2.7102	1.6694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.050		S2	N1	H4	107.889
S2	N1	H5	107.889		H4	N1	H5	107.581

Number	Element	Mulliken
1	N	-0.494
2	S	-0.201
3	H	0.166
4	H	0.265
5	H	0.265

	x	y	z	Total
	0.541	1.041	0.000	1.173
CHELPG
AIM
ESP

	x	y	z
x	3.523	0.476	0.000
y	0.476	4.613	0.000
z	0.000	0.000	3.261

All results from a given calculation for NH2SH (Thiohydroxylamine)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)