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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	-454.125934
Energy at 298.15K	-454.129726
HF Energy	-453.697534
Nuclear repulsion energy	57.938081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3383	9.30
2	A'	2726	2566	9.99
3	A'	1675	1577	13.13
4	A'	1074	1011	11.61
5	A'	920	866	41.57
6	A'	685	645	82.73
7	A"	3688	3473	22.20
8	A"	1164	1096	1.07
9	A"	445	419	50.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.103	0.000
S2	0.014	-0.614	0.000
H3	-1.314	-0.784	0.000
H4	0.497	1.442	0.819
H5	0.497	1.442	-0.819

	N1	S2	H3	H4	H5
N1		1.7170	2.3080	1.0096	1.0096
S2	1.7170		1.3390	2.2650	2.2650
H3	2.3080	1.3390		2.9844	2.9844
H4	1.0096	2.2650	2.9844		1.6389
H5	1.0096	2.2650	2.9844	1.6389

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	-454.125452
Energy at 298.15K	-454.129306
HF Energy	-453.697817
Nuclear repulsion energy	58.171534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3385	4.86
2	A'	2652	2498	33.62
3	A'	1661	1564	14.18
4	A'	1059	997	31.95
5	A'	912	858	18.88
6	A'	659	621	131.66
7	A"	3699	3483	21.76
8	A"	1146	1079	1.34
9	A"	550	518	2.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.093	0.000
S2	0.084	-0.607	0.000
H3	-1.230	-0.905	0.000
H4	-0.348	1.478	0.826
H5	-0.348	1.478	-0.826

	N1	S2	H3	H4	H5
N1		1.6999	2.3920	1.0088	1.0088
S2	1.6999		1.3478	2.2839	2.2839
H3	2.3920	1.3478		2.6725	2.6725
H4	1.0088	2.2839	2.6725		1.6524
H5	1.0088	2.2839	2.6725	1.6524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.319		S2	N1	H4	109.596
S2	N1	H5	109.596		H4	N1	H5	108.519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.806		S2	N1	H4	112.438
S2	N1	H5	112.438		H4	N1	H5	109.975

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)