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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	-451.595544
Energy at 298.15K	-451.599226
HF Energy	-451.407272
Nuclear repulsion energy	55.016218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3302	1.30
2	A'	2382	2316	49.61
3	A'	1707	1660	15.43
4	A'	992	965	52.14
5	A'	913	888	38.16
6	A'	561	546	24.27
7	A"	3510	3412	1.06
8	A"	1151	1119	0.13
9	A"	416	405	97.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.182	0.000
S2	0.015	-0.654	0.000
H3	-1.354	-0.812	0.000
H4	0.506	1.501	0.841
H5	0.506	1.501	-0.841

	N1	S2	H3	H4	H5
N1		1.8354	2.4182	1.0248	1.0248
S2	1.8354		1.3779	2.3644	2.3644
H3	2.4182	1.3779		3.0845	3.0845
H4	1.0248	2.3644	3.0845		1.6820
H5	1.0248	2.3644	3.0845	1.6820

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCD/3-21G

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	-451.592257
Energy at 298.15K	-451.595968
HF Energy	-451.405304
Nuclear repulsion energy	55.588872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3352	0.24
2	A'	2217	2155	125.61
3	A'	1694	1647	13.17
4	A'	969	942	57.83
5	A'	865	841	49.44
6	A'	502	488	150.24
7	A"	3576	3477	3.70
8	A"	1131	1099	0.53
9	A"	528	513	7.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.156	0.000
S2	0.083	-0.640	0.000
H3	-1.280	-0.961	0.000
H4	-0.313	1.553	0.852
H5	-0.313	1.553	-0.852

	N1	S2	H3	H4	H5
N1		1.7951	2.5169	1.0197	1.0197
S2	1.7951		1.3998	2.3848	2.3848
H3	2.5169	1.3998		2.8241	2.8241
H4	1.0197	2.3848	2.8241		1.7030
H5	1.0197	2.3848	2.8241	1.7030

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.584		S2	N1	H4	108.140
S2	N1	H5	108.140		H4	N1	H5	110.296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.268		S2	N1	H4	112.915
S2	N1	H5	112.915		H4	N1	H5	113.247

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)