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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	-448.696181
Energy at 298.15K	-448.699762
HF Energy	-448.616952
Nuclear repulsion energy	55.982764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3095	12.07
2	A'	3071	2678	20.74
3	A'	1915	1670	3.43
4	A'	1227	1070	29.83
5	A'	1078	940	10.28
6	A'	845	737	5.24
7	A"	3737	3258	20.91
8	A"	1313	1144	3.76
9	A"	239	209	57.74

Atom	x (Å)	y (Å)	z (Å)
N1	0.004	1.153	0.000
S2	0.004	-0.637	0.000
H3	-1.345	-0.727	0.000
H4	0.628	1.420	0.818
H5	0.628	1.420	-0.818

	N1	S2	H3	H4	H5
N1		1.7900	2.3147	1.0625	1.0625
S2	1.7900		1.3522	2.2991	2.2991
H3	2.3147	1.3522		3.0285	3.0285
H4	1.0625	2.2991	3.0285		1.6354
H5	1.0625	2.2991	3.0285	1.6354

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2/STO-3G

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	-448.691691
Energy at 298.15K	-448.695424
HF Energy	-448.613317
Nuclear repulsion energy	56.122146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3098	11.45
2	A'	3008	2623	52.48
3	A'	1902	1658	13.09
4	A'	1234	1076	28.00
5	A'	1039	905	20.04
6	A'	803	700	13.84
7	A"	3749	3268	22.74
8	A"	1301	1135	4.44
9	A"	395	344	10.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.098	1.148	0.000
S2	0.098	-0.632	0.000
H3	-1.250	-0.811	0.000
H4	-0.501	1.447	0.823
H5	-0.501	1.447	-0.823

	N1	S2	H3	H4	H5
N1		1.7799	2.3778	1.0608	1.0608
S2	1.7799		1.3599	2.3154	2.3154
H3	2.3778	1.3599		2.5180	2.5180
H4	1.0608	2.3154	2.5180		1.6456
H5	1.0608	2.3154	2.5180	1.6456

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.852		S2	N1	H4	104.502
S2	N1	H5	104.502		H4	N1	H5	100.638

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.556		S2	N1	H4	106.423
S2	N1	H5	106.423		H4	N1	H5	101.730

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)