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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	-449.553323
Energy at 298.15K	-449.556914
HF Energy	-449.553323
Nuclear repulsion energy	55.998801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3496	12.48
2	A'	3047	3047	20.96
3	A'	1865	1865	2.85
4	A'	1177	1177	25.53
5	A'	1044	1044	14.95
6	A'	819	819	8.85
7	A"	3684	3684	17.63
8	A"	1282	1282	2.34
9	A"	267	267	63.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.005	1.151	0.000
S2	0.005	-0.636	0.000
H3	-1.351	-0.728	0.000
H4	0.622	1.422	0.820
H5	0.622	1.422	-0.820

	N1	S2	H3	H4	H5
N1		1.7874	2.3175	1.0616	1.0616
S2	1.7874		1.3592	2.3000	2.3000
H3	2.3175	1.3592		3.0313	3.0313
H4	1.0616	2.3000	3.0313		1.6409
H5	1.0616	2.3000	3.0313	1.6409

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/STO-3G

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	-449.548481
Energy at 298.15K	-449.552189
HF Energy	-449.548481
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	10.54
2	A'	2984	2984	58.00
3	A'	1848	1848	12.45
4	A'	1172	1172	29.95
5	A'	1007	1007	16.24
6	A'	736	736	25.87
7	A"	3702	3702	18.45
8	A"	1268	1268	2.79
9	A"	417	417	10.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	1.144	0.000
S2	0.097	-0.631	0.000
H3	-1.258	-0.817	0.000
H4	-0.485	1.456	0.828
H5	-0.485	1.456	-0.828

	N1	S2	H3	H4	H5
N1		1.7750	2.3835	1.0589	1.0589
S2	1.7750		1.3677	2.3200	2.3200
H3	2.3835	1.3677		2.5402	2.5402
H4	1.0589	2.3200	2.5402		1.6553
H5	1.0589	2.3200	2.5402	1.6553

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.876		S2	N1	H4	104.783
S2	N1	H5	104.783		H4	N1	H5	101.222

Number	Element	Mulliken
1	N	-0.426
2	S	0.130
3	H	-0.010
4	H	0.153
5	H	0.153

	x	y	z	Total
	0.937	0.006	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	1.646	0.707	0.000
y	0.707	2.351	0.000
z	0.000	0.000	0.938

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)