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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	-454.008936
Energy at 298.15K	-454.012708
HF Energy	-453.673079
Nuclear repulsion energy	57.157156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3490	3388
2	A'	2675	2596
3	A'	1696	1647
4	A'	1055	1024
5	A'	945	918
6	A'	677	658
7	A"	3590	3485
8	A"	1178	1144
9	A"	432	419

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.122	0.000
S2	0.013	-0.624	0.000
H3	-1.328	-0.777	0.000
H4	0.514	1.451	0.825
H5	0.514	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7456	2.3246	1.0198	1.0198
S2	1.7456		1.3495	2.2884	2.2884
H3	2.3246	1.3495		3.0063	3.0063
H4	1.0198	2.2884	3.0063		1.6498
H5	1.0198	2.2884	3.0063	1.6498

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=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	-454.007264
Energy at 298.15K	-454.011103
HF Energy	-453.672414
Nuclear repulsion energy	57.461509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3499	3396
2	A'	2568	2493
3	A'	1680	1631
4	A'	1047	1017
5	A'	905	878
6	A'	662	642
7	A"	3607	3501
8	A"	1164	1130
9	A"	542	527

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.525		S2	N1	H4	108.837
S2	N1	H5	108.837		H4	N1	H5	107.986

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)