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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	-454.199661
Energy at 298.15K	-454.203398
HF Energy	-453.746362
Nuclear repulsion energy	57.409164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3501	3407
2	A'	2685	2613
3	A'	1624	1580
4	A'	1038	1010
5	A'	890	866
6	A'	664	646
7	A"	3598	3502
8	A"	1134	1103
9	A"	407	396

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.117	0.000
S2	0.013	-0.621	0.000
H3	-1.321	-0.771	0.000
H4	0.507	1.445	0.822
H5	0.507	1.445	-0.822

	N1	S2	H3	H4	H5
N1		1.7387	2.3127	1.0137	1.0137
S2	1.7387		1.3431	2.2783	2.2783
H3	2.3127	1.3431		2.9889	2.9889
H4	1.0137	2.2783	2.9889		1.6444
H5	1.0137	2.2783	2.9889	1.6444

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/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	-454.199127
Energy at 298.15K	-454.202928
HF Energy	-453.746634
Nuclear repulsion energy	57.594056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3503	3409
2	A'	2619	2549
3	A'	1613	1569
4	A'	1017	990
5	A'	883	859
6	A'	644	626
7	A"	3609	3513
8	A"	1118	1088
9	A"	503	489

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.408		S2	N1	H4	108.869
S2	N1	H5	108.869		H4	N1	H5	108.403

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)