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	hartrees
Energy at 0K	-984.025565
Energy at 298.15K	-984.031731
HF Energy	-984.025565
Nuclear repulsion energy	339.158747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3731	3570	0.00
2	A_g	3485	3335	0.00
3	A_g	1643	1572	0.00
4	A_g	1451	1389	0.00
5	A_g	1342	1285	0.00
6	A_g	961	920	0.00
7	A_g	691	661	0.00
8	A_g	413	395	0.00
9	A_g	336	322	0.00
10	A_u	690	660	15.40
11	A_u	547	524	244.56
12	A_u	394	377	48.38
13	A_u	55	53	9.22
14	B_g	741	710	0.00
15	B_g	677	648	0.00
16	B_g	518	496	0.00
17	B_u	3733	3572	227.68
18	B_u	3493	3343	257.36
19	B_u	1598	1529	551.06
20	B_u	1459	1396	233.48
21	B_u	1239	1186	126.79
22	B_u	888	850	53.19
23	B_u	452	433	0.95
24	B_u	284	272	32.51

Atom	x (Å)	y (Å)
C1	-0.050	0.762
C2	0.050	-0.762
S3	1.295	1.727
S4	-1.295	-1.727
N5	-1.295	1.202
N6	1.295	-1.202
H7	-2.040	0.510
H8	-1.479	2.191
H9	2.040	-0.510
H10	1.479	-2.191

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5274	1.6555	2.7835	1.3212	2.3809	2.0061	2.0207	2.4466	3.3251
C2	1.5274		2.7835	1.6555	2.3809	1.3212	2.4466	3.3251	2.0061	2.0207
S3	1.6555	2.7835		4.3179	2.6434	2.9296	3.5504	2.8127	2.3581	3.9223
S4	2.7835	1.6555	4.3179		2.9296	2.6434	2.3581	3.9223	3.5504	2.8127
N5	1.3212	2.3809	2.6434	2.9296		3.5349	1.0165	1.0053	3.7494	4.3830
N6	2.3809	1.3212	2.9296	2.6434	3.5349		3.7494	4.3830	1.0165	1.0053
H7	2.0061	2.4466	3.5504	2.3581	1.0165	3.7494		1.7718	4.2056	4.4360
H8	2.0207	3.3251	2.8127	3.9223	1.0053	4.3830	1.7718		4.4360	5.2864
H9	2.4466	2.0061	2.3581	3.5504	3.7494	1.0165	4.2056	4.4360		1.7718
H10	3.3251	2.0207	3.9223	2.8127	4.3830	1.0053	4.4360	5.2864	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.920	C1	C2	N6	113.204
C1	N5	H7	117.621	C1	N5	H8	119.978
C2	C1	S3	121.920	C2	C1	N5	113.204
C2	N6	H9	117.621	C2	N6	H10	119.978
S3	C1	N5	124.876	S4	C2	N6	124.876
H7	N5	H8	122.401	H9	N6	H10	122.401

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	0.278
2	C	0.278
3	S	-0.396
4	S	-0.396
5	N	-0.508
6	N	-0.508
7	H	0.316
8	H	0.311
9	H	0.316
10	H	0.311

	x	y	z
x	14.278	2.897	0.000
y	2.897	13.130	0.000
z	0.000	0.000	5.797

<r²>	253.364
(<r²>)^1/2	15.917

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)