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	hartrees
Energy at 0K	-492.128024
Energy at 298.15K
HF Energy	-491.626364
Nuclear repulsion energy	94.713051

Atom	x (Å)	y (Å)
N1	1.224	1.049
C2	0.000	0.768
S3	-0.607	-0.878
H4	1.360	2.049
H5	-0.803	1.496
H6	0.596	-1.450

	N1	C2	S3	H4	H5	H6
N1		1.2557	2.6582	1.0090	2.0759	2.5766
C2	1.2557		1.7543	1.8684	1.0844	2.2965
S3	2.6582	1.7543		3.5266	2.3823	1.3323
H4	1.0090	1.8684	3.5266		2.2329	3.5812
H5	2.0759	1.0844	2.3823	2.2329		3.2616
H6	2.5766	2.2965	1.3323	3.5812	3.2616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.190	N1	C2	H5	124.865
C2	N1	H4	110.703	C2	S3	H6	95.168
S3	C2	H5	111.945

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

using model chemistry: CID/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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