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	hartrees
Energy at 0K	-984.001537
Energy at 298.15K	-984.007548
HF Energy	-983.721174
Nuclear repulsion energy	336.376565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3700	3512	0.00
2	A_g	3514	3335	0.00
3	A_g	1667	1582	0.00
4	A_g	1463	1388	0.00
5	A_g	1346	1277	0.00
6	A_g	962	913	0.00
7	A_g	681	647	0.00
8	A_g	424	403	0.00
9	A_g	339	322	0.00
10	A_u	663	630	7.38
11	A_u	504	478	375.16
12	A_u	387	367	56.97
13	A_u	39	37	7.69
14	B_g	714	677	0.00
15	B_g	656	623	0.00
16	B_g	475	451	0.00
17	B_u	3702	3514	202.37
18	B_u	3519	3340	224.47
19	B_u	1633	1550	469.71
20	B_u	1450	1376	265.49
21	B_u	1252	1189	118.03
22	B_u	876	832	51.11
23	B_u	462	439	0.82
24	B_u	286	271	26.01

Atom	x (Å)	y (Å)
C1	-0.047	0.764
C2	0.047	-0.764
S3	1.300	1.750
S4	-1.300	-1.750
N5	-1.300	1.219
N6	1.300	-1.219
H7	-2.068	0.553
H8	-1.470	2.214
H9	2.068	-0.553
H10	1.470	-2.214

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5313	1.6685	2.8090	1.3331	2.3969	2.0324	2.0317	2.4913	3.3422
C2	1.5313		2.8090	1.6685	2.3969	1.3331	2.4913	3.3422	2.0324	2.0317
S3	1.6685	2.8090		4.3593	2.6531	2.9686	3.5740	2.8083	2.4276	3.9675
S4	2.8090	1.6685	4.3593		2.9686	2.6531	2.4276	3.9675	3.5740	2.8083
N5	1.3331	2.3969	2.6531	2.9686		3.5637	1.0166	1.0097	3.8054	4.4109
N6	2.3969	1.3331	2.9686	2.6531	3.5637		3.8054	4.4109	1.0166	1.0097
H7	2.0324	2.4913	3.5740	2.4276	1.0166	3.8054		1.7654	4.2813	4.4915
H8	2.0317	3.3422	2.8083	3.9675	1.0097	4.4109	1.7654		4.4915	5.3152
H9	2.4913	2.0324	2.4276	3.5740	3.8054	1.0166	4.2813	4.4915		1.7654
H10	3.3422	2.0317	3.9675	2.8083	4.4109	1.0097	4.4915	5.3152	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.714	C1	C2	N6	113.427
C1	N5	H7	119.150	C1	N5	H8	119.639
C2	C1	S3	122.714	C2	C1	N5	113.427
C2	N6	H9	119.150	C2	N6	H10	119.639
S3	C1	N5	123.859	S4	C2	N6	123.859
H7	N5	H8	121.211	H9	N6	H10	121.211

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/6-31G*

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	0.138
2	C	0.138
3	S	-0.213
4	S	-0.213
5	N	-0.695
6	N	-0.695
7	H	0.390
8	H	0.380
9	H	0.390
10	H	0.380

	x	y	z
x	14.226	3.271	0.000
y	3.271	12.383	0.000
z	0.000	0.000	4.476

<r²>	257.780
(<r²>)^1/2	16.056

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)