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	hartrees
Energy at 0K	-984.042236
Energy at 298.15K	-984.048342
HF Energy	-984.042236
Nuclear repulsion energy	337.779659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3715	3533	0.00
2	A_g	3501	3329	0.00
3	A_g	1670	1588	0.00
4	A_g	1470	1398	0.00
5	A_g	1351	1285	0.00
6	A_g	966	919	0.00
7	A_g	691	657	0.00
8	A_g	422	401	0.00
9	A_g	340	324	0.00
10	A_u	676	643	16.56
11	A_u	534	507	364.18
12	A_u	390	371	53.75
13	A_u	50	47	8.70
14	B_g	728	692	0.00
15	B_g	665	633	0.00
16	B_g	505	480	0.00
17	B_u	3717	3535	210.68
18	B_u	3507	3335	226.11
19	B_u	1629	1549	545.87
20	B_u	1468	1396	234.81
21	B_u	1252	1190	134.29
22	B_u	887	843	59.49
23	B_u	461	438	1.13
24	B_u	287	273	28.94

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.296	1.740
S4	-1.296	-1.740
N5	-1.296	1.210
N6	1.296	-1.210
H7	-2.057	0.535
H8	-1.473	2.203
H9	2.057	-0.535
H10	1.473	-2.203

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5282	1.6627	2.7961	1.3253	2.3877	2.0215	2.0259	2.4737	3.3335
C2	1.5282		2.7961	1.6627	2.3877	1.3253	2.4737	3.3335	2.0215	2.0259
S3	1.6627	2.7961		4.3395	2.6460	2.9503	3.5637	2.8080	2.3986	3.9471
S4	2.7961	1.6627	4.3395		2.9503	2.6460	2.3986	3.9471	3.5637	2.8080
N5	1.3253	2.3877	2.6460	2.9503		3.5468	1.0179	1.0085	3.7804	4.3956
N6	2.3877	1.3253	2.9503	2.6460	3.5468		3.7804	4.3956	1.0179	1.0085
H7	2.0215	2.4737	3.5637	2.3986	1.0179	3.7804		1.7679	4.2516	4.4678
H8	2.0259	3.3335	2.8080	3.9471	1.0085	4.3956	1.7679		4.4678	5.3007
H9	2.4737	2.0215	2.3986	3.5637	3.7804	1.0179	4.2516	4.4678		1.7679
H10	3.3335	2.0259	3.9471	2.8080	4.3956	1.0085	4.4678	5.3007	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.337	C1	C2	N6	113.415
C1	N5	H7	118.660	C1	N5	H8	119.861
C2	C1	S3	122.337	C2	C1	N5	113.415
C2	N6	H9	118.660	C2	N6	H10	119.861
S3	C1	N5	124.248	S4	C2	N6	124.248
H7	N5	H8	121.479	H9	N6	H10	121.479

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HSEh1PBE/6-31G*

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	0.127
2	C	0.127
3	S	-0.204
4	S	-0.204
5	N	-0.706
6	N	-0.706
7	H	0.394
8	H	0.389
9	H	0.394
10	H	0.389

	x	y	z
x	13.986	3.165	0.000
y	3.165	12.418	0.000
z	0.000	0.000	4.530

<r²>	255.549
(<r²>)^1/2	15.986

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)