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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	-454.750757
Energy at 298.15K	-454.754517
HF Energy	-454.750757
Nuclear repulsion energy	57.976448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3410	6.92
2	A'	2718	2600	10.34
3	A'	1634	1563	13.42
4	A'	1057	1011	7.14
5	A'	878	840	27.61
6	A'	648	620	101.88
7	A"	3659	3500	29.07
8	A"	1135	1086	0.85
9	A"	440	421	44.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.099	0.000
S2	0.016	-0.613	0.000
H3	-1.317	-0.790	0.000
H4	0.471	1.457	0.826
H5	0.471	1.457	-0.826

	N1	S2	H3	H4	H5
N1		1.7123	2.3118	1.0084	1.0084
S2	1.7123		1.3450	2.2746	2.2746
H3	2.3118	1.3450		2.9873	2.9873
H4	1.0084	2.2746	2.9873		1.6525
H5	1.0084	2.2746	2.9873	1.6525

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/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	-454.750504
Energy at 298.15K	-454.754317
HF Energy	-454.750504
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3410	3.54
2	A'	2623	2509	29.88
3	A'	1623	1552	12.85
4	A'	1033	988	19.05
5	A'	890	851	18.54
6	A'	629	602	131.95
7	A"	3668	3509	28.46
8	A"	1121	1073	1.15
9	A"	523	500	1.99

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.092	0.000
S2	0.082	-0.608	0.000
H3	-1.238	-0.900	0.000
H4	-0.325	1.489	0.832
H5	-0.325	1.489	-0.832

	N1	S2	H3	H4	H5
N1		1.6994	2.3896	1.0077	1.0077
S2	1.6994		1.3524	2.2923	2.2923
H3	2.3896	1.3524		2.6897	2.6897
H4	1.0077	2.2923	2.6897		1.6638
H5	1.0077	2.2923	2.6897	1.6638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.528		S2	N1	H4	110.778
S2	N1	H5	110.778		H4	N1	H5	110.036

Number	Element	Mulliken
1	N	-0.378
2	S	-0.087
3	H	0.195
4	H	0.135
5	H	0.135

	x	y	z	Total
	0.463	0.975	0.000	1.080
CHELPG
AIM
ESP

	x	y	z
x	4.576	0.257	0.000
y	0.257	5.671	0.000
z	0.000	0.000	4.530

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)