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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	-454.544026
Energy at 298.15K	-454.547794
HF Energy	-454.413713
Nuclear repulsion energy	57.748144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	8.14
2	A'	2689	2689	11.94
3	A'	1647	1647	11.70
4	A'	1057	1057	9.68
5	A'	909	909	42.20
6	A'	655	655	73.05
7	A"	3646	3646	20.64
8	A"	1149	1149	1.11
9	A"	443	443	49.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.108	0.000
S2	0.014	-0.616	0.000
H3	-1.318	-0.788	0.000
H4	0.501	1.440	0.821
H5	0.501	1.440	-0.821

	N1	S2	H3	H4	H5
N1		1.7240	2.3175	1.0114	1.0114
S2	1.7240		1.3433	2.2673	2.2673
H3	2.3175	1.3433		2.9921	2.9921
H4	1.0114	2.2673	2.9921		1.6430
H5	1.0114	2.2673	2.9921	1.6430

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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	-454.543547
Energy at 298.15K	-454.547376
HF Energy	-454.413622
Nuclear repulsion energy	58.046010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3555	3.72
2	A'	2605	2605	41.21
3	A'	1633	1633	12.92
4	A'	1037	1037	29.79
5	A'	897	897	19.74
6	A'	630	630	128.79
7	A"	3661	3661	20.49
8	A"	1129	1129	1.57
9	A"	550	550	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.096	0.000
S2	0.084	-0.607	0.000
H3	-1.233	-0.919	0.000
H4	-0.346	1.481	0.829
H5	-0.346	1.481	-0.829

	N1	S2	H3	H4	H5
N1		1.7030	2.4072	1.0102	1.0102
S2	1.7030		1.3531	2.2875	2.2875
H3	2.4072	1.3531		2.6900	2.6900
H4	1.0102	2.2875	2.6900		1.6582
H5	1.0102	2.2875	2.6900	1.6582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.371		S2	N1	H4	109.170
S2	N1	H5	109.170		H4	N1	H5	108.623

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.343		S2	N1	H4	112.414
S2	N1	H5	112.414		H4	N1	H5	110.316

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)