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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	-454.549119
Energy at 298.15K
HF Energy	-454.434698
Nuclear repulsion energy	56.910504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3374	5.53
2	A'	2671	2570	7.97
3	A'	1606	1546	12.27
4	A'	1026	987	10.73
5	A'	884	850	44.59
6	A'	658	633	49.13
7	A"	3606	3470	21.32
8	A"	1125	1083	0.45
9	A"	396	381	48.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.129	0.000
S2	0.013	-0.627	0.000
H3	-1.333	-0.777	0.000
H4	0.514	1.454	0.824
H5	0.514	1.454	-0.824

	N1	S2	H3	H4	H5
N1		1.7568	2.3336	1.0172	1.0172
S2	1.7568		1.3547	2.2942	2.2942
H3	2.3336	1.3547		3.0113	3.0113
H4	1.0172	2.2942	3.0113		1.6473
H5	1.0172	2.2942	3.0113	1.6473

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	-454.548370
Energy at 298.15K
HF Energy	-454.434295
Nuclear repulsion energy	57.109438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3377	2.26
2	A'	2601	2503	29.08
3	A'	1594	1534	13.14
4	A'	1002	964	22.76
5	A'	870	837	25.65
6	A'	634	610	84.39
7	A"	3620	3483	21.31
8	A"	1110	1068	0.69
9	A"	485	467	2.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.121	0.000
S2	0.086	-0.620	0.000
H3	-1.246	-0.907	0.000
H4	-0.368	1.491	0.830
H5	-0.368	1.491	-0.830

	N1	S2	H3	H4	H5
N1		1.7407	2.4266	1.0163	1.0163
S2	1.7407		1.3630	2.3132	2.3132
H3	2.4266	1.3630		2.6852	2.6852
H4	1.0163	2.3132	2.6852		1.6605
H5	1.0163	2.3132	2.6852	1.6605

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.321		S2	N1	H4	108.637
S2	N1	H5	108.637		H4	N1	H5	108.126

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.173		S2	N1	H4	111.345
S2	N1	H5	111.345		H4	N1	H5	109.567

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)