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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	-448.696977
Energy at 298.15K	-448.700558
HF Energy	-448.616980
Nuclear repulsion energy	55.990210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3156	12.08
2	A'	3073	2731	20.87
3	A'	1915	1702	3.43
4	A'	1227	1091	29.84
5	A'	1078	958	10.27
6	A'	845	751	5.32
7	A"	3737	3322	20.94
8	A"	1313	1167	3.76
9	A"	239	213	57.60

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		1.7897	2.3144	1.0624	1.0624
S2	1.7897		1.3521	2.2990	2.2990
H3	2.3144	1.3521		3.0282	3.0282
H4	1.0624	2.2990	3.0282		1.6353
H5	1.0624	2.2990	3.0282	1.6353

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/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	-448.692497
Energy at 298.15K	-448.696231
HF Energy	-448.613346
Nuclear repulsion energy	56.130332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3159	11.47
2	A'	3009	2675	52.70
3	A'	1902	1691	13.09
4	A'	1234	1097	28.13
5	A'	1039	923	20.01
6	A'	803	714	14.01
7	A"	3749	3333	22.77
8	A"	1301	1157	4.43
9	A"	395	351	10.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.098	1.147	0.000
S2	0.098	-0.632	0.000
H3	-1.250	-0.811	0.000
H4	-0.500	1.448	0.823
H5	-0.500	1.448	-0.823

	N1	S2	H3	H4	H5
N1		1.7795	2.3774	1.0607	1.0607
S2	1.7795		1.3598	2.3153	2.3153
H3	2.3774	1.3598		2.5180	2.5180
H4	1.0607	2.3153	2.5180		1.6456
H5	1.0607	2.3153	2.5180	1.6456

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.850		S2	N1	H4	104.523
S2	N1	H5	104.523		H4	N1	H5	100.643

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.554		S2	N1	H4	106.447
S2	N1	H5	106.447		H4	N1	H5	101.736

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)