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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	-454.747878
Energy at 298.15K	-454.751645
HF Energy	-454.747878
Nuclear repulsion energy	57.970618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3405	6.77
2	A'	2715	2596	14.20
3	A'	1637	1565	13.83
4	A'	1057	1011	7.75
5	A'	886	847	31.42
6	A'	654	625	101.68
7	A"	3658	3497	22.04
8	A"	1141	1090	1.58
9	A"	443	423	50.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.100	0.000
S2	0.016	-0.613	0.000
H3	-1.318	-0.789	0.000
H4	0.478	1.450	0.825
H5	0.478	1.450	-0.825

	N1	S2	H3	H4	H5
N1		1.7131	2.3127	1.0087	1.0087
S2	1.7131		1.3455	2.2701	2.2701
H3	2.3127	1.3455		2.9875	2.9875
H4	1.0087	2.2701	2.9875		1.6498
H5	1.0087	2.2701	2.9875	1.6498

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/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	-454.747671
Energy at 298.15K	-454.751497
HF Energy	-454.747671
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3406	3.11
2	A'	2612	2497	39.69
3	A'	1625	1553	13.16
4	A'	1036	991	21.73
5	A'	896	857	16.81
6	A'	638	609	138.78
7	A"	3668	3507	21.89
8	A"	1127	1077	1.73
9	A"	531	507	2.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.092	0.000
S2	0.083	-0.607	0.000
H3	-1.238	-0.903	0.000
H4	-0.331	1.485	0.831
H5	-0.331	1.485	-0.831

	N1	S2	H3	H4	H5
N1		1.6987	2.3921	1.0079	1.0079
S2	1.6987		1.3534	2.2884	2.2884
H3	2.3921	1.3534		2.6855	2.6855
H4	1.0079	2.2884	2.6855		1.6613
H5	1.0079	2.2884	2.6855	1.6613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.524		S2	N1	H4	110.338
S2	N1	H5	110.338		H4	N1	H5	109.732

Number	Element	Mulliken
1	N	-0.323
2	S	-0.081
3	H	0.103
4	H	0.150
5	H	0.150

	x	y	z	Total
	0.467	0.961	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	3.769	0.393	0.000
y	0.393	4.802	0.000
z	0.000	0.000	3.212

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)