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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-453.745301
Energy at 298.15K	-453.749134
HF Energy	-453.745301
Nuclear repulsion energy	58.463024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3418	9.83
2	A'	2826	2572	12.82
3	A'	1765	1606	14.19
4	A'	1126	1025	11.82
5	A'	924	840	33.91
6	A'	713	649	124.04
7	A"	3854	3507	29.50
8	A"	1214	1105	1.58
9	A"	455	414	52.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.090	0.000
S2	0.017	-0.609	0.000
H3	-1.300	-0.797	0.000
H4	0.451	1.455	0.817
H5	0.451	1.455	-0.817

	N1	S2	H3	H4	H5
N1		1.6992	2.3016	0.9950	0.9950
S2	1.6992		1.3306	2.2624	2.2624
H3	2.3016	1.3306		2.9680	2.9680
H4	0.9950	2.2624	2.9680		1.6350
H5	0.9950	2.2624	2.9680	1.6350

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HF/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	-453.745511
Energy at 298.15K	-453.749409
HF Energy	-453.745511
Nuclear repulsion energy	58.607602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3415	5.49
2	A'	2768	2519	36.44
3	A'	1754	1596	14.19
4	A'	1117	1017	28.65
5	A'	931	848	19.48
6	A'	695	632	151.69
7	A"	3858	3511	28.19
8	A"	1199	1091	1.67
9	A"	552	502	2.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.080	1.084	0.000
S2	0.080	-0.604	0.000
H3	-1.225	-0.895	0.000
H4	-0.313	1.484	0.822
H5	-0.313	1.484	-0.822

	N1	S2	H3	H4	H5
N1		1.6878	2.3711	0.9948	0.9948
S2	1.6878		1.3376	2.2775	2.2775
H3	2.3711	1.3376		2.6773	2.6773
H4	0.9948	2.2775	2.6773		1.6437
H5	0.9948	2.2775	2.6773	1.6437

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.130		S2	N1	H4	111.532
S2	N1	H5	111.532		H4	N1	H5	110.488

Number	Element	Mulliken
1	N	-0.375
2	S	-0.064
3	H	0.100
4	H	0.170
5	H	0.170

	x	y	z	Total
	0.414	0.959	0.000	1.045
CHELPG
AIM
ESP

	x	y	z
x	3.588	0.379	0.000
y	0.379	4.588	0.000
z	0.000	0.000	3.103

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HF/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)