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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	-454.120464
Energy at 298.15K	-454.124258
HF Energy	-453.741355
Nuclear repulsion energy	58.350850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3372	9.88
2	A'	2764	2548	7.84
3	A'	1687	1555	14.23
4	A'	1088	1003	9.20
5	A'	897	827	27.80
6	A'	670	618	116.77
7	A"	3751	3458	33.52
8	A"	1162	1071	1.13
9	A"	454	418	44.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.091	0.000
S2	0.017	-0.610	0.000
H3	-1.304	-0.785	0.000
H4	0.462	1.455	0.822
H5	0.462	1.455	-0.822

	N1	S2	H3	H4	H5
N1		1.7008	2.2944	1.0031	1.0031
S2	1.7008		1.3323	2.2669	2.2669
H3	2.2944	1.3323		2.9689	2.9689
H4	1.0031	2.2669	2.9689		1.6431
H5	1.0031	2.2669	2.9689	1.6431

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CISD/6-311+G(3df,2p)

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	-454.120400
Energy at 298.15K	-454.124246
HF Energy	-453.741599
Nuclear repulsion energy	58.516419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3657	3371	5.79
2	A'	2705	2494	25.91
3	A'	1675	1544	14.10
4	A'	1066	983	23.42
5	A'	908	837	18.92
6	A'	644	593	144.00
7	A"	3759	3465	32.30
8	A"	1145	1056	1.43
9	A"	544	502	2.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.084	0.000
S2	0.081	-0.604	0.000
H3	-1.227	-0.893	0.000
H4	-0.318	1.487	0.827
H5	-0.318	1.487	-0.827

	N1	S2	H3	H4	H5
N1		1.6880	2.3700	1.0025	1.0025
S2	1.6880		1.3393	2.2835	2.2835
H3	2.3700	1.3393		2.6779	2.6779
H4	1.0025	2.2835	2.6779		1.6539
H5	1.0025	2.2835	2.6779	1.6539

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.564		S2	N1	H4	111.309
S2	N1	H5	111.309		H4	N1	H5	109.974

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.438		S2	N1	H4	113.689
S2	N1	H5	113.689		H4	N1	H5	111.145

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)