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	hartrees
Energy at 0K	-984.553914
Energy at 298.15K	-984.560074
HF Energy	-984.553914
Nuclear repulsion energy	338.642744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3716	3552	0.00
2	A_g	3505	3350	0.00
3	A_g	1636	1564	0.00
4	A_g	1443	1379	0.00
5	A_g	1347	1287	0.00
6	A_g	957	915	0.00
7	A_g	684	654	0.00
8	A_g	408	390	0.00
9	A_g	331	317	0.00
10	A_u	676	646	8.98
11	A_u	555	530	238.80
12	A_u	396	378	49.79
13	A_u	53	51	9.98
14	B_g	739	707	0.00
15	B_g	669	639	0.00
16	B_g	526	503	0.00
17	B_u	3717	3554	214.00
18	B_u	3512	3357	243.35
19	B_u	1597	1527	551.21
20	B_u	1440	1377	306.86
21	B_u	1245	1190	139.02
22	B_u	885	846	60.99
23	B_u	451	431	0.68
24	B_u	275	263	32.93

Atom	x (Å)	y (Å)
C1	-0.050	0.765
C2	0.050	-0.765
S3	1.293	1.734
S4	-1.293	-1.734
N5	-1.293	1.211
N6	1.293	-1.211
H7	-2.046	0.534
H8	-1.468	2.199
H9	2.046	-0.534
H10	1.468	-2.199

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5323	1.6564	2.7911	1.3209	2.3886	2.0096	2.0172	2.4654	3.3296
C2	1.5323		2.7911	1.6564	2.3886	1.3209	2.4654	3.3296	2.0096	2.0172
S3	1.6564	2.7911		4.3266	2.6385	2.9453	3.5485	2.7997	2.3897	3.9374
S4	2.7911	1.6564	4.3266		2.9453	2.6385	2.3897	3.9374	3.5485	2.7997
N5	1.3209	2.3886	2.6385	2.9453		3.5430	1.0129	1.0035	3.7674	4.3876
N6	2.3886	1.3209	2.9453	2.6385	3.5430		3.7674	4.3876	1.0129	1.0035
H7	2.0096	2.4654	3.5485	2.3897	1.0129	3.7674		1.7631	4.2291	4.4515
H8	2.0172	3.3296	2.7997	3.9374	1.0035	4.3876	1.7631		4.4515	5.2880
H9	2.4654	2.0096	2.3897	3.5485	3.7674	1.0129	4.2291	4.4515		1.7631
H10	3.3296	2.0172	3.9374	2.7997	4.3876	1.0035	4.4515	5.2880	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.110	C1	C2	N6	113.480
C1	N5	H7	118.278	C1	N5	H8	119.784
C2	C1	S3	122.110	C2	C1	N5	113.480
C2	N6	H9	118.278	C2	N6	H10	119.784
S3	C1	N5	124.410	S4	C2	N6	124.410
H7	N5	H8	121.938	H9	N6	H10	121.938

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/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	0.056
2	C	0.056
3	S	-0.304
4	S	-0.304
5	N	-0.090
6	N	-0.090
7	H	0.176
8	H	0.162
9	H	0.176
10	H	0.162

	x	y	z
x	15.097	2.910	0.000
y	2.910	13.478	0.000
z	0.000	0.000	6.079

<r²>	254.541
(<r²>)^1/2	15.954

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)