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	hartrees
Energy at 0K	-978.981109
Energy at 298.15K	-978.987351
HF Energy	-978.981109
Nuclear repulsion energy	331.870644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3513	3481	0.00
2	A_g	3230	3201	0.00
3	A_g	1594	1579	0.00
4	A_g	1430	1417	0.00
5	A_g	1293	1281	0.00
6	A_g	895	887	0.00
7	A_g	651	646	0.00
8	A_g	404	400	0.00
9	A_g	328	325	0.00
10	A_u	730	723	388.60
11	A_u	642	637	98.92
12	A_u	388	385	34.52
13	A_u	73	72	13.23
14	B_g	759	752	0.00
15	B_g	652	646	0.00
16	B_g	643	637	0.00
17	B_u	3514	3482	176.74
18	B_u	3238	3209	225.31
19	B_u	1566	1551	460.36
20	B_u	1428	1415	155.55
21	B_u	1232	1221	99.59
22	B_u	798	791	46.75
23	B_u	433	429	4.94
24	B_u	287	284	30.88

Atom	x (Å)	y (Å)
C1	-0.069	0.758
C2	0.069	-0.758
S3	1.327	1.773
S4	-1.327	-1.773
N5	-1.327	1.205
N6	1.327	-1.205
H7	-2.087	0.497
H8	-1.515	2.211
H9	2.087	-0.497
H10	1.515	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5213	1.7263	2.8262	1.3357	2.4086	2.0352	2.0502	2.4946	3.3646
C2	1.5213		2.8262	1.7263	2.4086	1.3357	2.4946	3.3646	2.0352	2.0502
S3	1.7263	2.8262		4.4295	2.7147	2.9780	3.6452	2.8755	2.3939	3.9886
S4	2.8262	1.7263	4.4295		2.9780	2.7147	2.3939	3.9886	3.6452	2.8755
N5	1.3357	2.4086	2.7147	2.9780		3.5855	1.0386	1.0234	3.8154	4.4438
N6	2.4086	1.3357	2.9780	2.7147	3.5855		3.8154	4.4438	1.0386	1.0234
H7	2.0352	2.4946	3.6452	2.3939	1.0386	3.8154		1.8073	4.2914	4.5065
H8	2.0502	3.3646	2.8755	3.9886	1.0234	4.4438	1.8073		4.5065	5.3603
H9	2.4946	2.0352	2.3939	3.6452	3.8154	1.0386	4.2914	4.5065		1.8073
H10	3.3646	2.0502	3.9886	2.8755	4.4438	1.0234	4.5065	5.3603	1.8073

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	120.837	C1	C2	N6	114.765
C1	N5	H7	117.455	C1	N5	H8	120.112
C2	C1	S3	120.837	C2	C1	N5	114.765
C2	N6	H9	117.455	C2	N6	H10	120.112
S3	C1	N5	124.398	S4	C2	N6	124.398
H7	N5	H8	122.432	H9	N6	H10	122.432

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.079
2	C	-0.079
3	S	0.042
4	S	0.042
5	N	-0.673
6	N	-0.673
7	H	0.357
8	H	0.354
9	H	0.357
10	H	0.354

	x	y	z
x	13.504	3.445	0.000
y	3.445	12.296	0.000
z	0.000	0.000	3.291

<r²>	263.620
(<r²>)^1/2	16.236

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)