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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	-454.697009
Energy at 298.15K	-454.700648
HF Energy	-454.697009
Nuclear repulsion energy	55.977506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3322	0.48
2	A'	2514	2518	26.12
3	A'	1563	1565	9.11
4	A'	990	992	17.22
5	A'	897	898	30.09
6	A'	595	596	21.56
7	A"	3402	3408	2.00
8	A"	1095	1097	0.46
9	A"	363	363	57.99

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.156	0.000
S2	0.010	-0.637	0.000
H3	-1.358	-0.782	0.000
H4	0.568	1.437	0.823
H5	0.568	1.437	-0.823

	N1	S2	H3	H4	H5
N1		1.7929	2.3723	1.0332	1.0332
S2	1.7929		1.3752	2.2999	2.2999
H3	2.3723	1.3752		3.0517	3.0517
H4	1.0332	2.2999	3.0517		1.6451
H5	1.0332	2.2999	3.0517	1.6451

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: BLYP/cc-pVDZ

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	-454.696029
Energy at 298.15K	-454.699758
HF Energy	-454.696029
Nuclear repulsion energy	56.372489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3334	0.42
2	A'	2398	2402	81.95
3	A'	1545	1548	15.13
4	A'	985	987	29.98
5	A'	850	851	26.39
6	A'	583	584	69.44
7	A"	3424	3429	2.95
8	A"	1078	1080	0.73
9	A"	487	488	4.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.091	1.139	0.000
S2	0.091	-0.625	0.000
H3	-1.260	-0.951	0.000
H4	-0.411	1.486	0.831
H5	-0.411	1.486	-0.831

	N1	S2	H3	H4	H5
N1		1.7633	2.4884	1.0314	1.0314
S2	1.7633		1.3897	2.3234	2.3234
H3	2.4884	1.3897		2.7115	2.7115
H4	1.0314	2.3234	2.7115		1.6627
H5	1.0314	2.3234	2.7115	1.6627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.080		S2	N1	H4	105.787
S2	N1	H5	105.787		H4	N1	H5	105.522

Number	Element	Mulliken
1	N	-0.251
2	S	-0.034
3	H	0.073
4	H	0.106
5	H	0.106

	x	y	z	Total
	0.637	0.681	0.000	0.933
CHELPG
AIM
ESP

	x	y	z
x	3.450	0.605	0.000
y	0.605	4.480	0.000
z	0.000	0.000	2.529

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)