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	hartrees
Energy at 0K	-984.139906
Energy at 298.15K	-984.146085
HF Energy	-984.139906
Nuclear repulsion energy	339.298857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3706	3563	0.00
2	A_g	3462	3329	0.00
3	A_g	1631	1568	0.00
4	A_g	1440	1385	0.00
5	A_g	1341	1289	0.00
6	A_g	959	922	0.00
7	A_g	690	663	0.00
8	A_g	414	398	0.00
9	A_g	336	323	0.00
10	A_u	687	660	13.56
11	A_u	541	520	201.47
12	A_u	394	379	55.61
13	A_u	54	52	7.32
14	B_g	738	710	0.00
15	B_g	676	650	0.00
16	B_g	515	495	0.00
17	B_u	3708	3565	216.31
18	B_u	3470	3336	252.93
19	B_u	1591	1529	527.51
20	B_u	1441	1385	291.44
21	B_u	1240	1193	123.30
22	B_u	886	852	52.73
23	B_u	453	435	1.02
24	B_u	285	274	28.86

Atom	x (Å)	y (Å)
C1	-0.050	0.760
C2	0.050	-0.760
S3	1.295	1.726
S4	-1.295	-1.726
N5	-1.295	1.204
N6	1.295	-1.204
H7	-2.041	0.514
H8	-1.475	2.192
H9	2.041	-0.514
H10	1.475	-2.192

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5240	1.6558	2.7802	1.3209	2.3805	2.0052	2.0196	2.4488	3.3229
C2	1.5240		2.7802	1.6558	2.3805	1.3209	2.4488	3.3229	2.0052	2.0196
S3	1.6558	2.7802		4.3151	2.6415	2.9296	3.5485	2.8089	2.3610	3.9216
S4	2.7802	1.6558	4.3151		2.9296	2.6415	2.3610	3.9216	3.5485	2.8089
N5	1.3209	2.3805	2.6415	2.9296		3.5357	1.0157	1.0042	3.7517	4.3819
N6	2.3805	1.3209	2.9296	2.6415	3.5357		3.7517	4.3819	1.0157	1.0042
H7	2.0052	2.4488	3.5485	2.3610	1.0157	3.7517		1.7699	4.2086	4.4365
H8	2.0196	3.3229	2.8089	3.9216	1.0042	4.3819	1.7699		4.4365	5.2838
H9	2.4488	2.0052	2.3610	3.5485	3.7517	1.0157	4.2086	4.4365		1.7699
H10	3.3229	2.0196	3.9216	2.8089	4.3819	1.0042	4.4365	5.2838	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.876	C1	C2	N6	113.409
C1	N5	H7	117.634	C1	N5	H8	119.977
C2	C1	S3	121.876	C2	C1	N5	113.409
C2	N6	H9	117.634	C2	N6	H10	119.977
S3	C1	N5	124.716	S4	C2	N6	124.716
H7	N5	H8	122.389	H9	N6	H10	122.389

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	0.458
2	C	0.458
3	S	-0.446
4	S	-0.446
5	N	-0.219
6	N	-0.219
7	H	0.140
8	H	0.066
9	H	0.140
10	H	0.066

	x	y	z
x	16.339	2.672	0.000
y	2.672	15.342	0.000
z	0.000	0.000	8.438

<r²>	253.612
(<r²>)^1/2	15.925

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)