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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	-454.509581
Energy at 298.15K	-454.513317
HF Energy	-454.509581
Nuclear repulsion energy	57.008575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3427	3396	3.12
2	A'	2550	2527	24.41
3	A'	1593	1578	14.97
4	A'	1002	992	10.43
5	A'	879	871	50.76
6	A'	599	593	61.67
7	A"	3521	3489	12.64
8	A"	1112	1102	4.55
9	A"	463	458	69.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.124	0.000
S2	0.014	-0.624	0.000
H3	-1.340	-0.796	0.000
H4	0.510	1.454	0.829
H5	0.510	1.454	-0.829

	N1	S2	H3	H4	H5
N1		1.7476	2.3487	1.0211	1.0211
S2	1.7476		1.3646	2.2917	2.2917
H3	2.3487	1.3646		3.0284	3.0284
H4	1.0211	2.2917	3.0284		1.6580
H5	1.0211	2.2917	3.0284	1.6580

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBE/6-311G**

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	-454.508434
Energy at 298.15K	-454.512212
HF Energy	-454.508434
Nuclear repulsion energy	57.370608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3402	1.29
2	A'	2437	2415	82.39
3	A'	1573	1559	9.23
4	A'	978	969	41.46
5	A'	855	847	23.75
6	A'	572	566	146.11
7	A"	3536	3504	13.79
8	A"	1094	1085	6.35
9	A"	560	555	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.107	0.000
S2	0.084	-0.613	0.000
H3	-1.254	-0.948	0.000
H4	-0.340	1.505	0.838
H5	-0.340	1.505	-0.838

	N1	S2	H3	H4	H5
N1		1.7206	2.4522	1.0197	1.0197
S2	1.7206		1.3792	2.3168	2.3168
H3	2.4522	1.3792		2.7481	2.7481
H4	1.0197	2.3168	2.7481		1.6762
H5	1.0197	2.3168	2.7481	1.6762

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.231		S2	N1	H4	108.879
S2	N1	H5	108.879		H4	N1	H5	108.555

Number	Element	Mulliken
1	N	-0.596
2	S	0.008
3	H	0.097
4	H	0.245
5	H	0.245

	x	y	z	Total
	0.567	0.973	0.000	1.126
CHELPG
AIM
ESP

	x	y	z
x	3.514	0.472	0.000
y	0.472	4.561	0.000
z	0.000	0.000	2.736

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)