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	hartrees
Energy at 0K	-53.740793
Energy at 298.15K	-53.746967
HF Energy	-53.740793
Nuclear repulsion energy	112.512062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3672	3579	0.00
2	A_g	3460	3372	0.00
3	A_g	1645	1603	0.00
4	A_g	1427	1390	0.00
5	A_g	1335	1301	0.00
6	A_g	941	917	0.00
7	A_g	648	631	0.00
8	A_g	404	393	0.00
9	A_g	318	310	0.00
10	A_u	723	704	455.19
11	A_u	633	616	58.39
12	A_u	369	360	20.45
13	A_u	52	51	12.42
14	B_g	737	719	0.00
15	B_g	654	637	0.00
16	B_g	626	610	0.00
17	B_u	3674	3580	127.97
18	B_u	3464	3376	152.88
19	B_u	1625	1584	420.86
20	B_u	1402	1366	285.03
21	B_u	1241	1209	115.65
22	B_u	806	785	52.65
23	B_u	440	429	1.18
24	B_u	263	257	23.99

Atom	x (Å)	y (Å)
C1	-0.058	0.767
C2	0.058	-0.767
S3	1.331	1.803
S4	-1.331	-1.803
N5	-1.331	1.230
N6	1.331	-1.230
H7	-2.102	0.564
H8	-1.502	2.227
H9	2.102	-0.564
H10	1.502	-2.227

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5391	1.7335	2.8687	1.3545	2.4334	2.0537	2.0525	2.5375	3.3762
C2	1.5391		2.8687	1.7335	2.4334	1.3545	2.5375	3.3762	2.0537	2.0525
S3	1.7335	2.8687		4.4833	2.7238	3.0336	3.6504	2.8645	2.4893	4.0338
S4	2.8687	1.7335	4.4833		3.0336	2.7238	2.4893	4.0338	3.6504	2.8645
N5	1.3545	2.4334	2.7238	3.0336		3.6254	1.0188	1.0110	3.8737	4.4695
N6	2.4334	1.3545	3.0336	2.7238	3.6254		3.8737	4.4695	1.0188	1.0110
H7	2.0537	2.5375	3.6504	2.4893	1.0188	3.8737		1.7682	4.3524	4.5576
H8	2.0525	3.3762	2.8645	4.0338	1.0110	4.4695	1.7682		4.5576	5.3715
H9	2.5375	2.0537	2.4893	3.6504	3.8737	1.0188	4.3524	4.5576		1.7682
H10	3.3762	2.0525	4.0338	2.8645	4.4695	1.0110	4.5576	5.3715	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.348	C1	C2	N6	114.334
C1	N5	H7	119.162	C1	N5	H8	119.674
C2	C1	S3	122.348	C2	C1	N5	114.334
C2	N6	H9	119.162	C2	N6	H10	119.674
S3	C1	N5	123.318	S4	C2	N6	123.318
H7	N5	H8	121.164	H9	N6	H10	121.164

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/CEP-121G

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	-0.156
2	C	-0.156
3	S	-0.095
4	S	-0.095
5	N	-0.419
6	N	-0.419
7	H	0.330
8	H	0.340
9	H	0.330
10	H	0.340

	x	y	z
x	15.406	3.711	0.000
y	3.711	13.584	0.000
z	0.000	0.000	4.926

<r²>	152.508
(<r²>)^1/2	12.349

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)