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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	-453.795509
Energy at 298.15K	-453.799179
HF Energy	-453.609752
Nuclear repulsion energy	55.274483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	5.89
2	A'	2468	2468	66.79
3	A'	1703	1703	19.19
4	A'	970	970	20.51
5	A'	859	859	86.84
6	A'	538	538	101.95
7	A"	3715	3715	12.63
8	A"	1129	1129	2.86
9	A"	448	448	86.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.021	1.168	0.000
S2	0.021	-0.653	0.000
H3	-1.350	-0.809	0.000
H4	0.430	1.542	0.848
H5	0.430	1.542	-0.848

	N1	S2	H3	H4	H5
N1		1.8212	2.4062	1.0132	1.0132
S2	1.8212		1.3803	2.3885	2.3885
H3	2.4062	1.3803		3.0684	3.0684
H4	1.0132	2.3885	3.0684		1.6970
H5	1.0132	2.3885	3.0684	1.6970

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/6-31G

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	-453.792739
Energy at 298.15K	-453.796250
HF Energy	-453.608140
Nuclear repulsion energy	55.863029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3643	4.23
2	A'	2334	2334	154.86
3	A'	1694	1694	5.34
4	A'	961	961	26.20
5	A'	806	806	31.03
6	A'	308	308	382.30
7	A"	3793	3793	23.68
8	A"	1101	1101	8.37
9	A"	547	547	2.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.072	1.140	0.000
S2	0.072	-0.641	0.000
H3	-1.297	-0.924	0.000
H4	-0.177	1.599	0.862
H5	-0.177	1.599	-0.862

	N1	S2	H3	H4	H5
N1		1.7815	2.4773	1.0076	1.0076
S2	1.7815		1.3980	2.4128	2.4128
H3	2.4773	1.3980		2.8920	2.8920
H4	1.0076	2.4128	2.8920		1.7245
H5	1.0076	2.4128	2.8920	1.7245

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.481		S2	N1	H4	111.644
S2	N1	H5	111.644		H4	N1	H5	113.733

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.686		S2	N1	H4	117.048
S2	N1	H5	117.048		H4	N1	H5	117.685

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)