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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-454.396440
Energy at 298.15K	-454.400061
HF Energy	-454.337770
Nuclear repulsion energy	55.522059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3570	7.61
2	A'	2485	2485	71.93
3	A'	1673	1673	16.93
4	A'	972	972	10.50
5	A'	828	828	73.97
6	A'	466	466	141.75
7	A"	3715	3715	16.60
8	A"	1111	1111	3.85
9	A"	470	470	82.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	1.160	0.000
S2	0.023	-0.649	0.000
H3	-1.345	-0.819	0.000
H4	0.414	1.543	0.851
H5	0.414	1.543	-0.851

	N1	S2	H3	H4	H5
N1		1.8095	2.4060	1.0114	1.0114
S2	1.8095		1.3781	2.3837	2.3837
H3	2.4060	1.3781		3.0653	3.0653
H4	1.0114	2.3837	3.0653		1.7015
H5	1.0114	2.3837	3.0653	1.7015

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=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	-454.396441
Energy at 298.15K	-454.400062
HF Energy	-454.337753
Nuclear repulsion energy	55.501257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3568	7.55
2	A'	2487	2487	71.36
3	A'	1672	1672	16.98
4	A'	971	971	10.67
5	A'	828	828	74.71
6	A'	467	467	139.02
7	A"	3714	3714	16.40
8	A"	1111	1111	3.78
9	A"	468	468	83.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	1.161	0.000
S2	0.022	-0.650	0.000
H3	-1.345	-0.818	0.000
H4	0.415	1.543	0.851
H5	0.415	1.543	-0.851

	N1	S2	H3	H4	H5
N1		1.8106	2.4057	1.0116	1.0116
S2	1.8106		1.3779	2.3841	2.3841
H3	2.4057	1.3779		3.0652	3.0652
H4	1.0116	2.3841	3.0652		1.7012
H5	1.0116	2.3841	3.0652	1.7012

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.092		S2	N1	H4	112.227
S2	N1	H5	112.227		H4	N1	H5	114.516

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.029		S2	N1	H4	112.168
S2	N1	H5	112.168		H4	N1	H5	114.462

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULL/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)