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	hartrees
Energy at 0K	-53.825870
Energy at 298.15K	-53.831721
HF Energy	-53.825870
Nuclear repulsion energy	113.846219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3666	3553	0.00
2	A_g	3464	3358	0.00
3	A_g	1627	1577	0.00
4	A_g	1409	1366	0.00
5	A_g	1308	1268	0.00
6	A_g	929	900	0.00
7	A_g	661	641	0.00
8	A_g	405	392	0.00
9	A_g	324	314	0.00
10	A_u	662	642	11.56
11	A_u	468	454	311.44
12	A_u	374	362	73.96
13	A_u	38	37	5.40
14	B_g	700	679	0.00
15	B_g	648	628	0.00
16	B_g	441	427	0.00
17	B_u	3668	3556	160.60
18	B_u	3468	3362	180.94
19	B_u	1597	1548	464.47
20	B_u	1392	1350	299.57
21	B_u	1218	1181	126.73
22	B_u	850	824	56.31
23	B_u	445	431	0.57
24	B_u	272	264	26.05

Atom	x (Å)	y (Å)
C1	-0.048	0.773
C2	0.048	-0.773
S3	1.311	1.766
S4	-1.311	-1.766
N5	-1.311	1.228
N6	1.311	-1.228
H7	-2.076	0.553
H8	-1.485	2.225
H9	2.076	-0.553
H10	1.485	-2.225

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5486	1.6829	2.8357	1.3430	2.4183	2.0406	2.0430	2.5036	3.3667
C2	1.5486		2.8357	1.6829	2.4183	1.3430	2.5036	3.3667	2.0406	2.0430
S3	1.6829	2.8357		4.3987	2.6772	2.9932	3.5982	2.8336	2.4413	3.9943
S4	2.8357	1.6829	4.3987		2.9932	2.6772	2.4413	3.9943	3.5982	2.8336
N5	1.3430	2.4183	2.6772	2.9932		3.5924	1.0202	1.0123	3.8269	4.4426
N6	2.4183	1.3430	2.9932	2.6772	3.5924		3.8269	4.4426	1.0202	1.0123
H7	2.0406	2.5036	3.5982	2.4413	1.0202	3.8269		1.7737	4.2972	4.5162
H8	2.0430	3.3667	2.8336	3.9943	1.0123	4.4426	1.7737		4.5162	5.3496
H9	2.5036	2.0406	2.4413	3.5982	3.8269	1.0202	4.2972	4.5162		1.7737
H10	3.3667	2.0430	3.9943	2.8336	4.4426	1.0123	4.5162	5.3496	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.629	C1	C2	N6	113.312
C1	N5	H7	118.795	C1	N5	H8	119.661
C2	C1	S3	122.629	C2	C1	N5	113.312
C2	N6	H9	118.795	C2	N6	H10	119.661
S3	C1	N5	124.059	S4	C2	N6	124.059
H7	N5	H8	121.544	H9	N6	H10	121.544

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/CEP-121G*

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	0.145
2	C	0.145
3	S	-0.384
4	S	-0.384
5	N	-0.495
6	N	-0.495
7	H	0.366
8	H	0.367
9	H	0.366
10	H	0.367

	x	y	z
x	15.275	3.233	0.000
y	3.233	13.795	0.000
z	0.000	0.000	5.629

<r²>	148.727
(<r²>)^1/2	12.195

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)