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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	-454.061733
Energy at 298.15K	-454.065431
HF Energy	-453.702791
Nuclear repulsion energy	56.654198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3478	3335
2	A'	2698	2588
3	A'	1626	1559
4	A'	1043	1000
5	A'	929	891
6	A'	662	635
7	A"	3573	3426
8	A"	1142	1095
9	A"	361	346

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.140	0.000
S2	0.010	-0.630	0.000
H3	-1.337	-0.767	0.000
H4	0.558	1.428	0.817
H5	0.558	1.428	-0.817

	N1	S2	H3	H4	H5
N1		1.7699	2.3346	1.0252	1.0252
S2	1.7699		1.3536	2.2808	2.2808
H3	2.3346	1.3536		3.0124	3.0124
H4	1.0252	2.2808	3.0124		1.6344
H5	1.0252	2.2808	3.0124	1.6344

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)=FULL/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	-454.060668
Energy at 298.15K	-454.064472
HF Energy	-453.702818
Nuclear repulsion energy	56.944136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3484	3342
2	A'	2608	2501
3	A'	1612	1545
4	A'	1045	1002
5	A'	893	856
6	A'	655	628
7	A"	3588	3441
8	A"	1128	1081
9	A"	493	473

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.814		S2	N1	H4	106.303
S2	N1	H5	106.303		H4	N1	H5	105.717

All results from a given calculation for NH2SH (Thiohydroxylamine)

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

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)