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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	-454.071997
Energy at 298.15K	-454.075803
HF Energy	-453.722544
Nuclear repulsion energy	57.580893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3570	3.31
2	A'	2735	2735	21.27
3	A'	1660	1660	13.02
4	A'	1074	1074	15.12
5	A'	917	917	56.20
6	A'	684	684	66.11
7	A"	3661	3661	11.92
8	A"	1156	1156	3.80
9	A"	459	459	64.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.620	0.000
H3	-1.316	-0.775	0.000
H4	0.496	1.455	0.821
H5	0.496	1.455	-0.821

	N1	S2	H3	H4	H5
N1		1.7312	2.3080	1.0118	1.0118
S2	1.7312		1.3391	2.2824	2.2824
H3	2.3080	1.3391		2.9879	2.9879
H4	1.0118	2.2824	2.9879		1.6413
H5	1.0118	2.2824	2.9879	1.6413

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD/6-311G**

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	-454.071171
Energy at 298.15K	-454.075033
HF Energy	-453.722211
Nuclear repulsion energy	57.813876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3573	1.90
2	A'	2655	2655	60.24
3	A'	1648	1648	9.40
4	A'	1068	1068	50.96
5	A'	896	896	27.12
6	A'	665	665	123.77
7	A"	3671	3671	12.16
8	A"	1150	1150	3.94
9	A"	555	555	5.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.102	0.000
S2	0.084	-0.612	0.000
H3	-1.235	-0.895	0.000
H4	-0.350	1.489	0.826
H5	-0.350	1.489	-0.826

	N1	S2	H3	H4	H5
N1		1.7139	2.3929	1.0110	1.0110
S2	1.7139		1.3489	2.2997	2.2997
H3	2.3929	1.3489		2.6742	2.6742
H4	1.0110	2.2997	2.6742		1.6529
H5	1.0110	2.2997	2.6742	1.6529

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.646		S2	N1	H4	109.833
S2	N1	H5	109.833		H4	N1	H5	108.415

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.102		S2	N1	H4	112.559
S2	N1	H5	112.559		H4	N1	H5	109.673

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)