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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	-454.537313
Energy at 298.15K	-454.532977
HF Energy	-454.716157
Nuclear repulsion energy	57.187254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3357	3.32
2	A'	2643	2538	41.73
3	A'	1672	1605	15.21
4	A'	1038	996	16.37
5	A'	913	877	56.54
6	A'	640	615	65.13
7	A"	3594	3451	10.59
8	A"	1155	1109	1.34
9	A"	447	429	65.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.121	0.000
S2	0.014	-0.623	0.000
H3	-1.329	-0.795	0.000
H4	0.507	1.453	0.825
H5	0.507	1.453	-0.825

	N1	S2	H3	H4	H5
N1		1.7438	2.3395	1.0167	1.0167
S2	1.7438		1.3533	2.2876	2.2876
H3	2.3395	1.3533		3.0172	3.0172
H4	1.0167	2.2876	3.0172		1.6495
H5	1.0167	2.2876	3.0172	1.6495

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: G3B3

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	-454.537249
Energy at 298.15K	-454.541188
HF Energy	-454.714769
Nuclear repulsion energy	57.514726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3363	1.08
2	A'	2525	2424	110.33
3	A'	1655	1589	13.89
4	A'	1022	982	47.37
5	A'	884	849	30.55
6	A'	617	593	154.52
7	A"	3608	3465	10.97
8	A"	1136	1091	2.23
9	A"	553	531	5.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.106	0.000
S2	0.084	-0.613	0.000
H3	-1.245	-0.936	0.000
H4	-0.342	1.499	0.834
H5	-0.342	1.499	-0.834

	N1	S2	H3	H4	H5
N1		1.7192	2.4363	1.0155	1.0155
S2	1.7192		1.3674	2.3102	2.3102
H3	2.4363	1.3674		2.7272	2.7272
H4	1.0155	2.3102	2.7272		1.6679
H5	1.0155	2.3102	2.7272	1.6679

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.318		S2	N1	H4	109.049
S2	N1	H5	109.049		H4	N1	H5	108.424

Number	Element	Mulliken
1	N	-0.800
2	S	0.028
3	H	0.102
4	H	0.335
5	H	0.335

	x	y	z	Total
	0.644	0.895	0.000	1.102
CHELPG
AIM
ESP

<r²>	35.609
(<r²>)^1/2	5.967

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: G3B3

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)