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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	-454.609419
Energy at 298.15K	-454.613175
HF Energy	-454.463729
Nuclear repulsion energy	57.636580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3378	6.15
2	A'	2674	2556	12.19
3	A'	1637	1565	13.14
4	A'	1045	999	9.31
5	A'	895	855	44.62
6	A'	655	627	71.70
7	A"	3628	3468	19.56
8	A"	1141	1090	1.19
9	A"	429	410	51.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.618	0.000
H3	-1.319	-0.781	0.000
H4	0.497	1.445	0.821
H5	0.497	1.445	-0.821

	N1	S2	H3	H4	H5
N1		1.7297	2.3145	1.0094	1.0094
S2	1.7297		1.3428	2.2727	2.2727
H3	2.3145	1.3428		2.9875	2.9875
H4	1.0094	2.2727	2.9875		1.6425
H5	1.0094	2.2727	2.9875	1.6425

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/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	-454.609126
Energy at 298.15K	-454.612943
HF Energy	-454.463738
Nuclear repulsion energy	57.886116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3383	2.46
2	A'	2599	2484	40.96
3	A'	1624	1552	13.95
4	A'	1028	982	24.27
5	A'	887	848	22.11
6	A'	633	605	117.24
7	A"	3642	3481	19.98
8	A"	1123	1073	1.41
9	A"	527	504	2.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.101	0.000
S2	0.084	-0.610	0.000
H3	-1.235	-0.908	0.000
H4	-0.347	1.482	0.828
H5	-0.347	1.482	-0.828

	N1	S2	H3	H4	H5
N1		1.7114	2.4032	1.0084	1.0084
S2	1.7114		1.3519	2.2915	2.2915
H3	2.4032	1.3519		2.6808	2.6808
H4	1.0084	2.2915	2.6808		1.6557
H5	1.0084	2.2915	2.6808	1.6557

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.944		S2	N1	H4	109.298
S2	N1	H5	109.298		H4	N1	H5	108.900

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.720		S2	N1	H4	112.221
S2	N1	H5	112.221		H4	N1	H5	110.360

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)