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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	-454.088834
Energy at 298.15K	-454.092539
HF Energy	-453.713890
Nuclear repulsion energy	56.473377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3465	3388
2	A'	2664	2605
3	A'	1605	1569
4	A'	1025	1002
5	A'	903	883
6	A'	656	642
7	A"	3563	3484
8	A"	1131	1106
9	A"	377	369

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.142	0.000
S2	0.012	-0.633	0.000
H3	-1.339	-0.767	0.000
H4	0.535	1.451	0.823
H5	0.535	1.451	-0.823

	N1	S2	H3	H4	H5
N1		1.7755	2.3389	1.0233	1.0233
S2	1.7755		1.3573	2.3011	2.3011
H3	2.3389	1.3573		3.0184	3.0184
H4	1.0233	2.3011	3.0184		1.6465
H5	1.0233	2.3011	3.0184	1.6465

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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	-454.087842
Energy at 298.15K	-454.091609
HF Energy	-453.713808
Nuclear repulsion energy	56.638971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3470	3393
2	A'	2592	2535
3	A'	1592	1557
4	A'	1007	984
5	A'	877	858
6	A'	639	625
7	A"	3577	3497
8	A"	1117	1092
9	A"	467	456

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.667		S2	N1	H4	107.550
S2	N1	H5	107.550		H4	N1	H5	107.122

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)