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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	-454.255075
Energy at 298.15K	-454.258827
HF Energy	-453.746904
Nuclear repulsion energy	57.663182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3547	3418
2	A'	2681	2584
3	A'	1632	1573
4	A'	1045	1007
5	A'	887	855
6	A'	663	639
7	A"	3623	3492
8	A"	1138	1096
9	A"	423	408

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.111	0.000
S2	0.014	-0.618	0.000
H3	-1.317	-0.772	0.000
H4	0.496	1.446	0.821
H5	0.496	1.446	-0.821

	N1	S2	H3	H4	H5
N1		1.7294	2.3057	1.0094	1.0094
S2	1.7294		1.3397	2.2731	2.2731
H3	2.3057	1.3397		2.9796	2.9796
H4	1.0094	2.2731	2.9796		1.6429
H5	1.0094	2.2731	2.9796	1.6429

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/aug-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	-454.254466
Energy at 298.15K	-454.258275
HF Energy	-453.747145
Nuclear repulsion energy	57.842198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3551	3422
2	A'	2614	2519
3	A'	1621	1562
4	A'	1025	988
5	A'	885	853
6	A'	639	616
7	A"	3636	3504
8	A"	1122	1081
9	A"	512	494

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.575		S2	N1	H4	109.360
S2	N1	H5	109.360		H4	N1	H5	108.935

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)