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	hartrees
Energy at 0K	-492.360834
Energy at 298.15K
HF Energy	-491.635659
Nuclear repulsion energy	94.597243

Atom	x (Å)	y (Å)
N1	1.232	1.041
C2	0.000	0.767
S3	-0.612	-0.875
H4	1.372	2.045
H5	-0.801	1.503
H6	0.600	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2616	2.6591	1.0131	2.0844	2.5607
C2	1.2616		1.7528	1.8746	1.0874	2.2877
S3	2.6591	1.7528		3.5300	2.3852	1.3371
H4	1.0131	1.8746	3.5300		2.2400	3.5694
H5	2.0844	1.0874	2.3852	2.2400		3.2594
H6	2.5607	2.2877	1.3371	3.5694	3.2594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.971	N1	C2	H5	124.925
C2	N1	H4	110.524	C2	S3	H6	94.570
S3	C2	H5	112.104

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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