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	hartrees
Energy at 0K	-984.603802
Energy at 298.15K	-984.609901
HF Energy	-984.603802
Nuclear repulsion energy	336.335334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3651	3531	0.00
2	A_g	3397	3286	0.00
3	A_g	1615	1563	0.00
4	A_g	1416	1370	0.00
5	A_g	1322	1279	0.00
6	A_g	943	912	0.00
7	A_g	677	655	0.00
8	A_g	405	392	0.00
9	A_g	328	317	0.00
10	A_u	682	659	11.43
11	A_u	527	510	209.25
12	A_u	388	375	44.27
13	A_u	62	60	7.28
14	B_g	717	694	0.00
15	B_g	665	644	0.00
16	B_g	510	494	0.00
17	B_u	3653	3533	181.51
18	B_u	3404	3293	223.59
19	B_u	1577	1526	476.45
20	B_u	1415	1369	263.49
21	B_u	1223	1183	113.00
22	B_u	865	836	45.47
23	B_u	437	423	0.84
24	B_u	276	267	28.93

Atom	x (Å)	y (Å)
C1	-0.050	0.763
C2	0.050	-0.763
S3	1.307	1.744
S4	-1.307	-1.744
N5	-1.307	1.208
N6	1.307	-1.208
H7	-2.057	0.512
H8	-1.493	2.202
H9	2.057	-0.512
H10	1.493	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5290	1.6744	2.8041	1.3336	2.3930	2.0223	2.0378	2.4624	3.3420
C2	1.5290		2.8041	1.6744	2.3930	1.3336	2.4624	3.3420	2.0223	2.0378
S3	1.6744	2.8041		4.3583	2.6685	2.9518	3.5821	2.8374	2.3770	3.9496
S4	2.8041	1.6744	4.3583		2.9518	2.6685	2.3770	3.9496	3.5821	2.8374
N5	1.3336	2.3930	2.6685	2.9518		3.5598	1.0229	1.0107	3.7781	4.4121
N6	2.3930	1.3336	2.9518	2.6685	3.5598		3.7781	4.4121	1.0229	1.0107
H7	2.0223	2.4624	3.5821	2.3770	1.0229	3.7781		1.7810	4.2389	4.4682
H8	2.0378	3.3420	2.8374	3.9496	1.0107	4.4121	1.7810		4.4682	5.3202
H9	2.4624	2.0223	2.3770	3.5821	3.7781	1.0229	4.2389	4.4682		1.7810
H10	3.3420	2.0378	3.9496	2.8374	4.4121	1.0107	4.4682	5.3202	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.108	C1	C2	N6	113.253
C1	N5	H7	117.615	C1	N5	H8	120.111
C2	C1	S3	122.108	C2	C1	N5	113.253
C2	N6	H9	117.615	C2	N6	H10	120.111
S3	C1	N5	124.639	S4	C2	N6	124.639
H7	N5	H8	122.274	H9	N6	H10	122.274

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.463
2	C	0.463
3	S	-0.288
4	S	-0.288
5	N	-0.149
6	N	-0.149
7	H	-0.003
8	H	-0.022
9	H	-0.003
10	H	-0.022

	x	y	z
x	16.614	2.793	0.000
y	2.793	15.741	0.000
z	0.000	0.000	8.391

<r²>	257.681
(<r²>)^1/2	16.052

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)