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	hartrees
Energy at 0K	-983.039311
Energy at 298.15K
HF Energy	-982.065694
Nuclear repulsion energy	335.546349

Atom	x (Å)	y (Å)
C1	-0.049	0.768
C2	0.049	-0.768
S3	1.306	1.749
S4	-1.306	-1.749
N5	-1.306	1.223
N6	1.306	-1.223
H7	-2.070	0.551
H8	-1.473	2.220
H9	2.070	-0.551
H10	1.473	-2.220

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5387	1.6729	2.8129	1.3370	2.4084	2.0325	2.0338	2.4961	3.3529
C2	1.5387		2.8129	1.6729	2.4084	1.3370	2.4961	3.3529	2.0325	2.0338
S3	1.6729	2.8129		4.3652	2.6646	2.9718	3.5821	2.8191	2.4236	3.9718
S4	2.8129	1.6729	4.3652		2.9718	2.6646	2.4236	3.9718	3.5821	2.8191
N5	1.3370	2.4084	2.6646	2.9718		3.5789	1.0172	1.0104	3.8141	4.4247
N6	2.4084	1.3370	2.9718	2.6646	3.5789		3.8141	4.4247	1.0172	1.0104
H7	2.0325	2.4961	3.5821	2.4236	1.0172	3.8141		1.7717	4.2844	4.4982
H8	2.0338	3.3529	2.8191	3.9718	1.0104	4.4247	1.7717		4.4982	5.3282
H9	2.4961	2.0325	2.4236	3.5821	3.8141	1.0172	4.2844	4.4982		1.7717
H10	3.3529	2.0338	3.9718	2.8191	4.4247	1.0104	4.4982	5.3282	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.243	C1	C2	N6	113.566
C1	N5	H7	118.760	C1	N5	H8	119.437
C2	C1	S3	122.243	C2	C1	N5	113.566
C2	N6	H9	118.760	C2	N6	H10	119.437
S3	C1	N5	124.191	S4	C2	N6	124.191
H7	N5	H8	121.803	H9	N6	H10	121.803

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: CCSD=FULL/aug-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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All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)