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	hartrees
Energy at 0K	-984.146870
Energy at 298.15K	-984.153009
HF Energy	-984.146870
Nuclear repulsion energy	338.406650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3712	3565	0.00
2	A_g	3478	3340	0.00
3	A_g	1645	1580	0.00
4	A_g	1450	1393	0.00
5	A_g	1340	1287	0.00
6	A_g	957	919	0.00
7	A_g	689	662	0.00
8	A_g	418	402	0.00
9	A_g	339	325	0.00
10	A_u	675	648	18.80
11	A_u	535	514	315.78
12	A_u	389	374	52.25
13	A_u	47	45	9.09
14	B_g	726	697	0.00
15	B_g	661	634	0.00
16	B_g	510	490	0.00
17	B_u	3714	3567	217.24
18	B_u	3485	3347	261.15
19	B_u	1603	1540	542.37
20	B_u	1448	1391	270.63
21	B_u	1243	1194	144.66
22	B_u	884	849	61.96
23	B_u	461	443	1.85
24	B_u	285	273	29.46

Atom	x (Å)	y (Å)
C1	-0.050	0.763
C2	0.050	-0.763
S3	1.296	1.735
S4	-1.296	-1.735
N5	-1.296	1.206
N6	1.296	-1.206
H7	-2.047	0.521
H8	-1.476	2.196
H9	2.047	-0.521
H10	1.476	-2.196

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5287	1.6604	2.7908	1.3225	2.3848	2.0118	2.0212	2.4590	3.3285
C2	1.5287		2.7908	1.6604	2.3848	1.3225	2.4590	3.3285	2.0118	2.0212
S3	1.6604	2.7908		4.3307	2.6456	2.9404	3.5569	2.8099	2.3773	3.9342
S4	2.7908	1.6604	4.3307		2.9404	2.6456	2.3773	3.9342	3.5569	2.8099
N5	1.3225	2.3848	2.6456	2.9404		3.5406	1.0166	1.0059	3.7630	4.3877
N6	2.3848	1.3225	2.9404	2.6456	3.5406		3.7630	4.3877	1.0166	1.0059
H7	2.0118	2.4590	3.5569	2.3773	1.0166	3.7630		1.7695	4.2251	4.4487
H8	2.0212	3.3285	2.8099	3.9342	1.0059	4.3877	1.7695		4.4487	5.2908
H9	2.4590	2.0118	2.3773	3.5569	3.7630	1.0166	4.2251	4.4487		1.7695
H10	3.3285	2.0212	3.9342	2.8099	4.3877	1.0059	4.4487	5.2908	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.066	C1	C2	N6	113.337
C1	N5	H7	118.065	C1	N5	H8	119.863
C2	C1	S3	122.066	C2	C1	N5	113.337
C2	N6	H9	118.065	C2	N6	H10	119.863
S3	C1	N5	124.597	S4	C2	N6	124.597
H7	N5	H8	122.072	H9	N6	H10	122.072

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HSEh1PBE/6-311G**

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	-0.007
2	C	-0.007
3	S	-0.157
4	S	-0.157
5	N	-0.372
6	N	-0.372
7	H	0.267
8	H	0.268
9	H	0.267
10	H	0.268

	x	y	z
x	14.738	3.367	0.000
y	3.367	13.562	0.000
z	0.000	0.000	4.581

<r²>	255.180
(<r²>)^1/2	15.974

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)