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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	-454.645358
Energy at 298.15K
HF Energy	-454.462610
Nuclear repulsion energy	57.893121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3543	7.20
2	A'	2681	2681	11.85
3	A'	1636	1636	13.12
4	A'	1052	1052	7.50
5	A'	879	879	37.75
6	A'	636	636	94.27
7	A"	3638	3638	23.92
8	A"	1133	1133	1.65
9	A"	440	440	50.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.103	0.000
S2	0.015	-0.615	0.000
H3	-1.313	-0.784	0.000
H4	0.479	1.454	0.824
H5	0.479	1.454	-0.824

	N1	S2	H3	H4	H5
N1		1.7178	2.3079	1.0087	1.0087
S2	1.7178		1.3396	2.2746	2.2746
H3	2.3079	1.3396		2.9833	2.9833
H4	1.0087	2.2746	2.9833		1.6485
H5	1.0087	2.2746	2.9833	1.6485

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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	-454.645218
Energy at 298.15K
HF Energy	-454.462767
Nuclear repulsion energy	58.130694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3544	3.04
2	A'	2608	2608	39.92
3	A'	1624	1624	13.23
4	A'	1032	1032	20.91
5	A'	882	882	20.95
6	A'	616	616	136.21
7	A"	3647	3647	24.00
8	A"	1115	1115	2.00
9	A"	537	537	2.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.093	0.000
S2	0.082	-0.608	0.000
H3	-1.233	-0.906	0.000
H4	-0.329	1.490	0.830
H5	-0.329	1.490	-0.830

	N1	S2	H3	H4	H5
N1		1.7004	2.3925	1.0079	1.0079
S2	1.7004		1.3484	2.2928	2.2928
H3	2.3925	1.3484		2.6916	2.6916
H4	1.0079	2.2928	2.6916		1.6604
H5	1.0079	2.2928	2.6916	1.6604

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.253		S2	N1	H4	110.359
S2	N1	H5	110.359		H4	N1	H5	109.601

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.783		S2	N1	H4	113.186
S2	N1	H5	113.186		H4	N1	H5	110.912

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)