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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	-454.097467
Energy at 298.15K	-454.101249
HF Energy	-453.697200
Nuclear repulsion energy	57.711221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3382	8.69
2	A'	2716	2568	9.18
3	A'	1667	1576	13.26
4	A'	1067	1009	13.41
5	A'	924	873	46.75
6	A'	684	647	69.29
7	A"	3673	3472	20.72
8	A"	1166	1102	0.84
9	A"	433	410	51.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.110	0.000
S2	0.013	-0.617	0.000
H3	-1.318	-0.781	0.000
H4	0.507	1.438	0.820
H5	0.507	1.438	-0.820

	N1	S2	H3	H4	H5
N1		1.7267	2.3129	1.0115	1.0115
S2	1.7267		1.3411	2.2665	2.2665
H3	2.3129	1.3411		2.9878	2.9878
H4	1.0115	2.2665	2.9878		1.6396
H5	1.0115	2.2665	2.9878	1.6396

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD/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	-454.096888
Energy at 298.15K	-454.100733
HF Energy	-453.697534
Nuclear repulsion energy	57.954366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3386	4.58
2	A'	2646	2502	32.08
3	A'	1653	1563	14.72
4	A'	1056	998	33.22
5	A'	907	858	22.19
6	A'	661	625	117.83
7	A"	3686	3485	20.51
8	A"	1148	1085	1.07
9	A"	538	509	3.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.100	0.000
S2	0.085	-0.609	0.000
H3	-1.232	-0.906	0.000
H4	-0.360	1.474	0.827
H5	-0.360	1.474	-0.827

	N1	S2	H3	H4	H5
N1		1.7091	2.3998	1.0105	1.0105
S2	1.7091		1.3495	2.2851	2.2851
H3	2.3998	1.3495		2.6668	2.6668
H4	1.0105	2.2851	2.6668		1.6531
H5	1.0105	2.2851	2.6668	1.6531

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.061		S2	N1	H4	108.915
S2	N1	H5	108.915		H4	N1	H5	108.282

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.735		S2	N1	H4	111.743
S2	N1	H5	111.743		H4	N1	H5	109.772

All results from a given calculation for NH2SH (Thiohydroxylamine)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)