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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	-454.784573
Energy at 298.15K	-454.788354
HF Energy	-454.784573
Nuclear repulsion energy	58.035163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3557	3404	6.39
2	A'	2672	2557	14.11
3	A'	1629	1560	13.09
4	A'	1047	1002	7.70
5	A'	888	850	33.64
6	A'	652	624	91.79
7	A"	3653	3496	21.64
8	A"	1134	1086	1.58
9	A"	461	442	48.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.099	0.000
S2	0.015	-0.613	0.000
H3	-1.319	-0.782	0.000
H4	0.485	1.444	0.822
H5	0.485	1.444	-0.822

	N1	S2	H3	H4	H5
N1		1.7118	2.3065	1.0076	1.0076
S2	1.7118		1.3447	2.2641	2.2641
H3	2.3065	1.3447		2.9808	2.9808
H4	1.0076	2.2641	2.9808		1.6444
H5	1.0076	2.2641	2.9808	1.6444

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/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	-454.784333
Energy at 298.15K	-454.788157
HF Energy	-454.784333
Nuclear repulsion energy	58.253256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3404	2.66
2	A'	2587	2476	42.51
3	A'	1616	1547	13.14
4	A'	1019	976	21.77
5	A'	894	856	15.47
6	A'	623	596	136.00
7	A"	3661	3504	21.61
8	A"	1115	1067	1.90
9	A"	546	523	2.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.090	0.000
S2	0.083	-0.606	0.000
H3	-1.238	-0.902	0.000
H4	-0.334	1.481	0.829
H5	-0.334	1.481	-0.829

	N1	S2	H3	H4	H5
N1		1.6952	2.3901	1.0068	1.0068
S2	1.6952		1.3539	2.2837	2.2837
H3	2.3901	1.3539		2.6807	2.6807
H4	1.0068	2.2837	2.6807		1.6573
H5	1.0068	2.2837	2.6807	1.6573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.259		S2	N1	H4	110.014
S2	N1	H5	110.014		H4	N1	H5	109.378

Number	Element	Mulliken
1	N	-0.349
2	S	-0.107
3	H	0.117
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.497	0.943	0.000	1.066
CHELPG
AIM
ESP

	x	y	z
x	3.767	0.401	0.000
y	0.401	4.812	0.000
z	0.000	0.000	3.210

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)