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	hartrees
Energy at 0K	-492.201178
Energy at 298.15K
HF Energy	-491.625596
Nuclear repulsion energy	94.192293

Atom	x (Å)	y (Å)
N1	1.235	1.048
C2	0.000	0.772
S3	-0.613	-0.880
H4	1.370	2.056
H5	-0.806	1.507
H6	0.602	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2657	2.6712	1.0168	2.0919	2.5743
C2	1.2657		1.7625	1.8771	1.0904	2.2994
S3	2.6712	1.7625		3.5429	2.3949	1.3408
H4	1.0168	1.8771	3.5429		2.2434	3.5862
H5	2.0919	1.0904	2.3949	2.2434		3.2722
H6	2.5743	2.2994	1.3408	3.5862	3.2722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.947	N1	C2	H5	125.051
C2	N1	H4	110.171	C2	S3	H6	94.651
S3	C2	H5	112.002

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

using model chemistry: CCD/daug-cc-pVTZ

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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