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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	-449.591387
Energy at 298.15K	-449.594974
HF Energy	-449.591387
Nuclear repulsion energy	56.014031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3079	12.75
2	A'	2988	2638	19.37
3	A'	1857	1640	2.84
4	A'	1167	1030	25.86
5	A'	1032	911	13.40
6	A'	805	711	8.10
7	A"	3677	3246	16.57
8	A"	1269	1121	2.20
9	A"	273	241	64.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.004	1.152	0.000
S2	0.004	-0.636	0.000
H3	-1.352	-0.724	0.000
H4	0.626	1.416	0.818
H5	0.626	1.416	-0.818

	N1	S2	H3	H4	H5
N1		1.7879	2.3149	1.0609	1.0609
S2	1.7879		1.3590	2.2951	2.2951
H3	2.3149	1.3590		3.0268	3.0268
H4	1.0609	2.2951	3.0268		1.6366
H5	1.0609	2.2951	3.0268	1.6366

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/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	-449.586141
Energy at 298.15K	-449.589843
HF Energy	-449.586141
Nuclear repulsion energy	56.205700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3085	10.29
2	A'	2920	2578	57.08
3	A'	1838	1623	12.79
4	A'	1164	1028	28.95
5	A'	997	880	16.19
6	A'	717	633	26.17
7	A"	3697	3265	17.35
8	A"	1255	1108	2.57
9	A"	425	375	9.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	1.143	0.000
S2	0.097	-0.630	0.000
H3	-1.258	-0.823	0.000
H4	-0.486	1.454	0.826
H5	-0.486	1.454	-0.826

	N1	S2	H3	H4	H5
N1		1.7735	2.3879	1.0579	1.0579
S2	1.7735		1.3683	2.3169	2.3169
H3	2.3879	1.3683		2.5428	2.5428
H4	1.0579	2.3169	2.5428		1.6524
H5	1.0579	2.3169	2.5428	1.6524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.721		S2	N1	H4	104.432
S2	N1	H5	104.432		H4	N1	H5	100.950

Number	Element	Mulliken
1	N	-0.426
2	S	0.122
3	H	-0.006
4	H	0.155
5	H	0.155

	x	y	z	Total
	0.936	0.025	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	1.661	0.701	0.000
y	0.701	2.361	0.000
z	0.000	0.000	0.936

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)