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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	-21.336025
Energy at 298.15K	-21.339865
HF Energy	-21.336025
Nuclear repulsion energy	21.463342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3777	3391	7.13
2	A'	2893	2598	28.89
3	A'	1800	1616	18.20
4	A'	1124	1010	25.35
5	A'	939	843	66.03
6	A'	766	688	106.12
7	A"	3882	3486	20.42
8	A"	1229	1103	0.75
9	A"	450	404	82.88

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.107	0.000
S2	0.016	-0.617	0.000
H3	-1.310	-0.790	0.000
H4	0.476	1.458	0.821
H5	0.476	1.458	-0.821

	N1	S2	H3	H4	H5
N1		1.7236	2.3140	1.0042	1.0042
S2	1.7236		1.3368	2.2779	2.2779
H3	2.3140	1.3368		2.9856	2.9856
H4	1.0042	2.2779	2.9856		1.6415
H5	1.0042	2.2779	2.9856	1.6415

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HF/CEP-31G*

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	-21.334934
Energy at 298.15K	-21.338835
HF Energy	-21.334934
Nuclear repulsion energy	21.505548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3388	3.80
2	A'	2822	2534	81.50
3	A'	1785	1603	16.91
4	A'	1129	1013	60.48
5	A'	929	835	26.77
6	A'	735	660	164.64
7	A"	3887	3490	18.81
8	A"	1211	1087	0.93
9	A"	550	494	5.31

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.099	0.000
S2	0.082	-0.611	0.000
H3	-1.234	-0.891	0.000
H4	-0.331	1.490	0.827
H5	-0.331	1.490	-0.827

	N1	S2	H3	H4	H5
N1		1.7099	2.3857	1.0040	1.0040
S2	1.7099		1.3455	2.2953	2.2953
H3	2.3857	1.3455		2.6771	2.6771
H4	1.0040	2.2953	2.6771		1.6545
H5	1.0040	2.2953	2.6771	1.6545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.443		S2	N1	H4	110.450
S2	N1	H5	110.450		H4	N1	H5	109.641

Number	Element	Mulliken
1	N	-0.720
2	S	-0.046
3	H	0.121
4	H	0.322
5	H	0.322

	x	y	z	Total
	0.561	0.847	0.000	1.016
CHELPG
AIM
ESP

	x	y	z
x	2.773	0.463	0.000
y	0.463	4.129	0.000
z	0.000	0.000	2.258

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HF/CEP-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)