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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	-454.255664
Energy at 298.15K	-454.259412
HF Energy	-453.746790
Nuclear repulsion energy	57.619445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3538	3429
2	A'	2695	2612
3	A'	1628	1578
4	A'	1044	1012
5	A'	888	861
6	A'	663	643
7	A"	3617	3506
8	A"	1135	1100
9	A"	419	406

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.619	0.000
H3	-1.317	-0.768	0.000
H4	0.500	1.444	0.821
H5	0.500	1.444	-0.821

	N1	S2	H3	H4	H5
N1		1.7317	2.3032	1.0102	1.0102
S2	1.7317		1.3387	2.2732	2.2732
H3	2.3032	1.3387		2.9777	2.9777
H4	1.0102	2.2732	2.9777		1.6417
H5	1.0102	2.2732	2.9777	1.6417

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4=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	-454.255057
Energy at 298.15K	-454.258863
HF Energy	-453.747099
Nuclear repulsion energy	57.817705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3541	3433
2	A'	2626	2546
3	A'	1616	1567
4	A'	1022	991
5	A'	884	857
6	A'	638	618
7	A"	3630	3519
8	A"	1119	1085
9	A"	511	495

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.364		S2	N1	H4	109.158
S2	N1	H5	109.158		H4	N1	H5	108.697

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)