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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	0.768	0.000
C2	0.048	-0.768	0.000
S3	1.312	1.754	0.000
S4	-1.312	-1.754	0.000
N5	-1.312	1.223	0.000
N6	1.312	-1.223	0.000
H7	-2.074	0.544	0.000
H8	-1.482	2.222	0.000
H9	2.074	-0.544	0.000
H10	1.482	-2.222	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5392	1.6803	2.8210	1.3434	2.4119	2.0381	2.0416	2.4951	3.3587
C2	1.5392		2.8210	1.6803	2.4119	1.3434	2.4951	3.3587	2.0381	2.0416
S3	1.6803	2.8210		4.3811	2.6777	2.9773	3.5961	2.8330	2.4206	3.9793
S4	2.8210	1.6803	4.3811		2.9773	2.6777	2.4206	3.9793	3.5961	2.8330
N5	1.3434	2.4119	2.6777	2.9773		3.5882	1.0209	1.0127	3.8197	4.4358
N6	2.4119	1.3434	2.9773	2.6777	3.5882		3.8197	4.4358	1.0209	1.0127
H7	2.0381	2.4951	3.5961	2.4206	1.0209	3.8197		1.7795	4.2883	4.5047
H8	2.0416	3.3587	2.8330	3.9793	1.0127	4.4358	1.7795		4.5047	5.3412
H9	2.4951	2.0381	2.4206	3.5961	3.8197	1.0209	4.2883	4.5047		1.7795
H10	3.3587	2.0416	3.9793	2.8330	4.4358	1.0127	4.5047	5.3412	1.7795

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S4	122.324		C1	C2	N6	113.412
C1	N5	H7	118.450		C1	N5	H8	119.450
C2	C1	S3	122.324		C2	C1	N5	113.412
C2	N6	H9	118.450		C2	N6	H10	119.450
S3	C1	N5	124.264		S4	C2	N6	124.264
H7	N5	H8	122.101		H9	N6	H10	122.101