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	hartrees
Energy at 0K	-983.950768
Energy at 298.15K	-983.956655
HF Energy	-983.950768
Nuclear repulsion energy	335.209856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3610	3569	0.00
2	A_g	3345	3307	0.00
3	A_g	1575	1557	0.00
4	A_g	1385	1369	0.00
5	A_g	1276	1261	0.00
6	A_g	910	900	0.00
7	A_g	665	658	0.00
8	A_g	401	397	0.00
9	A_g	324	320	0.00
10	A_u	658	651	21.31
11	A_u	479	474	242.84
12	A_u	377	372	61.96
13	A_u	55	54	5.56
14	B_g	696	688	0.00
15	B_g	644	637	0.00
16	B_g	462	456	0.00
17	B_u	3612	3571	196.05
18	B_u	3351	3313	232.35
19	B_u	1533	1516	499.70
20	B_u	1389	1373	214.02
21	B_u	1192	1178	120.81
22	B_u	847	837	42.95
23	B_u	440	435	1.58
24	B_u	269	266	28.33

Atom	x (Å)	y (Å)
C1	-0.048	0.766
C2	0.048	-0.766
S3	1.310	1.750
S4	-1.310	-1.750
N5	-1.310	1.217
N6	1.310	-1.217
H7	-2.066	0.520
H8	-1.493	2.217
H9	2.066	-0.520
H10	1.493	-2.217

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5345	1.6762	2.8142	1.3403	2.4029	2.0336	2.0481	2.4742	3.3569
C2	1.5345		2.8142	1.6762	2.4029	1.3403	2.4742	3.3569	2.0336	2.0481
S3	1.6762	2.8142		4.3708	2.6727	2.9668	3.5927	2.8413	2.3925	3.9705
S4	2.8142	1.6762	4.3708		2.9668	2.6727	2.3925	3.9705	3.5927	2.8413
N5	1.3403	2.4029	2.6727	2.9668		3.5757	1.0288	1.0162	3.7966	4.4324
N6	2.4029	1.3403	2.9668	2.6727	3.5757		3.7966	4.4324	1.0288	1.0162
H7	2.0336	2.4742	3.5927	2.3925	1.0288	3.7966		1.7907	4.2613	4.4898
H8	2.0481	3.3569	2.8413	3.9705	1.0162	4.4324	1.7907		4.4898	5.3452
H9	2.4742	2.0336	2.3925	3.5927	3.7966	1.0288	4.2613	4.4898		1.7907
H10	3.3569	2.0481	3.9705	2.8413	4.4324	1.0162	4.4898	5.3452	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.389	C1	C2	N6	113.232
C1	N5	H7	117.667	C1	N5	H8	120.088
C2	C1	S3	122.389	C2	C1	N5	113.232
C2	N6	H9	117.667	C2	N6	H10	120.088
S3	C1	N5	124.379	S4	C2	N6	124.379
H7	N5	H8	122.245	H9	N6	H10	122.245

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.119
2	C	-0.119
3	S	-0.175
4	S	-0.175
5	N	-0.339
6	N	-0.339
7	H	0.311
8	H	0.322
9	H	0.311
10	H	0.322

	x	y	z
x	16.284	3.172	0.000
y	3.172	15.068	0.000
z	0.000	0.000	7.214

<r²>	259.443
(<r²>)^1/2	16.107

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)