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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	-454.789190
Energy at 298.15K	-454.792937
HF Energy	-454.789190
Nuclear repulsion energy	57.477001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3366	4.04
2	A'	2639	2547	11.07
3	A'	1627	1570	11.62
4	A'	1033	997	8.68
5	A'	887	856	38.72
6	A'	642	619	62.44
7	A"	3577	3452	19.67
8	A"	1126	1087	0.51
9	A"	432	417	44.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.114	0.000
S2	0.014	-0.620	0.000
H3	-1.325	-0.781	0.000
H4	0.501	1.448	0.824
H5	0.501	1.448	-0.824

	N1	S2	H3	H4	H5
N1		1.7337	2.3204	1.0136	1.0136
S2	1.7337		1.3484	2.2783	2.2783
H3	2.3204	1.3484		2.9967	2.9967
H4	1.0136	2.2783	2.9967		1.6480
H5	1.0136	2.2783	2.9967	1.6480

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/aug-cc-pVTZ

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	-454.788625
Energy at 298.15K	-454.792418
HF Energy	-454.788625
Nuclear repulsion energy	57.711814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3367	1.21
2	A'	2564	2475	36.80
3	A'	1614	1558	13.05
4	A'	1006	971	22.58
5	A'	877	847	21.39
6	A'	615	593	102.50
7	A"	3588	3463	19.50
8	A"	1108	1070	0.82
9	A"	519	501	2.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.104	0.000
S2	0.084	-0.612	0.000
H3	-1.240	-0.912	0.000
H4	-0.352	1.485	0.831
H5	-0.352	1.485	-0.831

	N1	S2	H3	H4	H5
N1		1.7158	2.4123	1.0127	1.0127
S2	1.7158		1.3579	2.2972	2.2972
H3	2.4123	1.3579		2.6882	2.6882
H4	1.0127	2.2972	2.6882		1.6617
H5	1.0127	2.2972	2.6882	1.6617

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.880		S2	N1	H4	109.228
S2	N1	H5	109.228		H4	N1	H5	108.766

Number	Element	Mulliken
1	N	-0.319
2	S	-0.021
3	H	0.104
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.524	0.936	0.000	1.073
CHELPG
AIM
ESP

	x	y	z
x	4.624	0.289	0.000
y	0.289	5.854	0.000
z	0.000	0.000	4.549

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)