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	hartrees
Energy at 0K	-492.276841
Energy at 298.15K
HF Energy	-491.625638
Nuclear repulsion energy	94.468130

Atom	x (Å)	y (Å)
N1	1.233	1.044
C2	0.000	0.769
S3	-0.613	-0.877
H4	1.372	2.049
H5	-0.799	1.501
H6	0.602	-1.438

	N1	C2	S3	H4	H5	H6
N1		1.2630	2.6642	1.0142	2.0826	2.5607
C2	1.2630		1.7570	1.8758	1.0834	2.2875
S3	2.6642	1.7570		3.5356	2.3855	1.3376
H4	1.0142	1.8758	3.5356		2.2390	3.5703
H5	2.0826	1.0834	2.3855	2.2390		3.2553
H6	2.5607	2.2875	1.3376	3.5703	3.2553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.982	N1	C2	H5	124.961
C2	N1	H4	110.449	C2	S3	H6	94.350
S3	C2	H5	112.058

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

using model chemistry: CCSD=FULL/aug-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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