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	hartrees
Energy at 0K	-53.746235
Energy at 298.15K	-53.752540
HF Energy	-53.746235
Nuclear repulsion energy	112.687073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3759	3759	0.00
2	A_g	3550	3550	0.00
3	A_g	1677	1677	0.00
4	A_g	1467	1467	0.00
5	A_g	1372	1372	0.00
6	A_g	972	972	0.00
7	A_g	665	665	0.00
8	A_g	418	418	0.00
9	A_g	327	327	0.00
10	A_u	766	766	634.57
11	A_u	641	641	21.72
12	A_u	386	386	21.88
13	A_u	69	69	16.40
14	B_g	763	763	0.00
15	B_g	692	692	0.00
16	B_g	634	634	0.00
17	B_u	3761	3761	182.19
18	B_u	3555	3555	205.21
19	B_u	1651	1651	521.59
20	B_u	1455	1455	351.94
21	B_u	1253	1253	139.00
22	B_u	838	838	64.75
23	B_u	455	455	2.62
24	B_u	274	274	25.72

Atom	x (Å)	y (Å)
C1	-0.058	0.770
C2	0.058	-0.770
S3	1.328	1.795
S4	-1.328	-1.795
N5	-1.328	1.232
N6	1.328	-1.232
H7	-2.103	0.567
H8	-1.495	2.232
H9	2.103	-0.567
H10	1.495	-2.232

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5451	1.7235	2.8628	1.3511	2.4351	2.0554	2.0495	2.5414	3.3798
C2	1.5451		2.8628	1.7235	2.4351	1.3511	2.5414	3.3798	2.0554	2.0495
S3	1.7235	2.8628		4.4661	2.7145	3.0275	3.6442	2.8562	2.4865	4.0305
S4	2.8628	1.7235	4.4661		3.0275	2.7145	2.4865	4.0305	3.6442	2.8562
N5	1.3511	2.4351	2.7145	3.0275		3.6225	1.0216	1.0134	3.8739	4.4682
N6	2.4351	1.3511	3.0275	2.7145	3.6225		3.8739	4.4682	1.0216	1.0134
H7	2.0554	2.5414	3.6442	2.4865	1.0216	3.8739		1.7722	4.3565	4.5584
H8	2.0495	3.3798	2.8562	4.0305	1.0134	4.4682	1.7722		4.5584	5.3722
H9	2.5414	2.0554	2.4865	3.6442	3.8739	1.0216	4.3565	4.5584		1.7722
H10	3.3798	2.0495	4.0305	2.8562	4.4682	1.0134	4.5584	5.3722	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.198	C1	C2	N6	114.278
C1	N5	H7	119.403	C1	N5	H8	119.488
C2	C1	S3	122.198	C2	C1	N5	114.278
C2	N6	H9	119.403	C2	N6	H10	119.488
S3	C1	N5	123.524	S4	C2	N6	123.524
H7	N5	H8	121.110	H9	N6	H10	121.110

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/CEP-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	-0.256
2	C	-0.256
3	S	-0.160
4	S	-0.160
5	N	-0.302
6	N	-0.302
7	H	0.356
8	H	0.361
9	H	0.356
10	H	0.361

	x	y	z
x	14.939	4.083	0.000
y	4.083	12.118	0.000
z	0.000	0.000	3.505

<r²>	151.963
(<r²>)^1/2	12.327

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)