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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	-454.617237
Energy at 298.15K	-454.620983
HF Energy	-454.466747
Nuclear repulsion energy	57.663816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3396	6.91
2	A'	2678	2569	8.56
3	A'	1632	1566	12.23
4	A'	1044	1002	7.63
5	A'	877	842	37.46
6	A'	647	621	77.68
7	A"	3629	3482	27.53
8	A"	1133	1087	0.67
9	A"	428	411	43.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.109	0.000
S2	0.015	-0.618	0.000
H3	-1.317	-0.782	0.000
H4	0.485	1.454	0.824
H5	0.485	1.454	-0.824

	N1	S2	H3	H4	H5
N1		1.7275	2.3138	1.0091	1.0091
S2	1.7275		1.3424	2.2792	2.2792
H3	2.3138	1.3424		2.9883	2.9883
H4	1.0091	2.2792	2.9883		1.6472
H5	1.0091	2.2792	2.9883	1.6472

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	-454.616823
Energy at 298.15K	-454.620621
HF Energy	-454.466633
Nuclear repulsion energy	57.863244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3397	3.21
2	A'	2608	2502	29.88
3	A'	1620	1554	12.83
4	A'	1021	979	20.71
5	A'	876	840	22.78
6	A'	623	597	113.68
7	A"	3640	3492	27.26
8	A"	1115	1070	0.98
9	A"	517	496	2.34

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.101	0.000
S2	0.083	-0.611	0.000
H3	-1.236	-0.904	0.000
H4	-0.338	1.489	0.830
H5	-0.338	1.489	-0.830

	N1	S2	H3	H4	H5
N1		1.7120	2.3995	1.0083	1.0083
S2	1.7120		1.3507	2.2972	2.2972
H3	2.3995	1.3507		2.6871	2.6871
H4	1.0083	2.2972	2.6871		1.6598
H5	1.0083	2.2972	2.6871	1.6598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.027		S2	N1	H4	109.996
S2	N1	H5	109.996		H4	N1	H5	109.405

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.513		S2	N1	H4	112.650
S2	N1	H5	112.650		H4	N1	H5	110.782

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)