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	hartrees
Energy at 0K	-492.077826
Energy at 298.15K
HF Energy	-491.588304
Nuclear repulsion energy	93.256977

Atom	x (Å)	y (Å)
N1	1.252	1.053
C2	0.000	0.779
S3	-0.621	-0.886
H4	1.382	2.072
H5	-0.814	1.523
H6	0.606	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2820	2.6970	1.0265	2.1189	2.5961
C2	1.2820		1.7778	1.8925	1.1026	2.3207
S3	2.6970	1.7778		3.5729	2.4172	1.3553
H4	1.0265	1.8925	3.5729		2.2638	3.6169
H5	2.1189	1.1026	2.4172	2.2638		3.3046
H6	2.5961	2.3207	1.3553	3.6169	3.3046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.810	N1	C2	H5	125.221
C2	N1	H4	109.632	C2	S3	H6	94.622
S3	C2	H5	111.969

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

using model chemistry: CCSD/daug-cc-pVDZ

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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