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	hartrees
Energy at 0K	-492.237372
Energy at 298.15K
HF Energy	-491.634653
Nuclear repulsion energy	94.397248

Atom	x (Å)	y (Å)
N1	1.234	1.044
C2	0.000	0.770
S3	-0.613	-0.877
H4	1.367	2.051
H5	-0.805	1.503
H6	0.601	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2642	2.6651	1.0151	2.0901	2.5670
C2	1.2642		1.7572	1.8738	1.0894	2.2930
S3	2.6651	1.7572		3.5347	2.3886	1.3389
H4	1.0151	1.8738	3.5347		2.2403	3.5771
H5	2.0901	1.0894	2.3886	2.2403		3.2650
H6	2.5670	2.2930	1.3389	3.5771	3.2650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.956	N1	C2	H5	125.092
C2	N1	H4	110.106	C2	S3	H6	94.602
S3	C2	H5	111.952

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

using model chemistry: CCSD/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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