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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	-454.027123
Energy at 298.15K	-454.030922
HF Energy	-453.685386
Nuclear repulsion energy	57.664371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3642	4.88
2	A'	2804	2804	26.24
3	A'	1703	1703	16.07
4	A'	1080	1080	19.48
5	A'	931	931	54.99
6	A'	693	693	76.09
7	A"	3742	3742	13.17
8	A"	1182	1182	1.01
9	A"	447	447	62.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.619	0.000
H3	-1.309	-0.774	0.000
H4	0.497	1.448	0.819
H5	0.497	1.448	-0.819

	N1	S2	H3	H4	H5
N1		1.7314	2.3039	1.0086	1.0086
S2	1.7314		1.3314	2.2756	2.2756
H3	2.3039	1.3314		2.9787	2.9787
H4	1.0086	2.2756	2.9787		1.6373
H5	1.0086	2.2756	2.9787	1.6373

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	-454.025787
Energy at 298.15K	-454.029644
HF Energy	-453.684824
Nuclear repulsion energy	57.904998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3646	1.81
2	A'	2718	2718	69.83
3	A'	1691	1691	14.63
4	A'	1072	1072	52.54
5	A'	911	911	27.00
6	A'	665	665	146.56
7	A"	3756	3756	13.31
8	A"	1169	1169	1.35
9	A"	549	549	5.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.102	0.000
S2	0.083	-0.612	0.000
H3	-1.228	-0.895	0.000
H4	-0.346	1.486	0.826
H5	-0.346	1.486	-0.826

	N1	S2	H3	H4	H5
N1		1.7132	2.3887	1.0075	1.0075
S2	1.7132		1.3413	2.2951	2.2951
H3	2.3887	1.3413		2.6700	2.6700
H4	1.0075	2.2951	2.6700		1.6524
H5	1.0075	2.2951	2.6700	1.6524

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.695		S2	N1	H4	109.465
S2	N1	H5	109.465		H4	N1	H5	108.529

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.205		S2	N1	H4	112.427
S2	N1	H5	112.427		H4	N1	H5	110.171

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)