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	hartrees
Energy at 0K	-984.661918
Energy at 298.15K	-984.668015
HF Energy	-984.661918
Nuclear repulsion energy	337.479056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3674	3551	0.00
2	A_g	3457	3342	0.00
3	A_g	1622	1568	0.00
4	A_g	1427	1380	0.00
5	A_g	1320	1276	0.00
6	A_g	940	909	0.00
7	A_g	676	653	0.00
8	A_g	414	400	0.00
9	A_g	333	322	0.00
10	A_u	669	647	9.03
11	A_u	528	510	222.42
12	A_u	391	377	55.66
13	A_u	48	47	8.04
14	B_g	726	702	0.00
15	B_g	661	639	0.00
16	B_g	498	482	0.00
17	B_u	3676	3553	194.84
18	B_u	3463	3348	216.31
19	B_u	1590	1537	465.19
20	B_u	1415	1368	284.71
21	B_u	1239	1198	113.02
22	B_u	866	837	54.42
23	B_u	455	440	0.80
24	B_u	282	272	27.82

Atom	x (Å)	y (Å)
C1	-0.050	0.763
C2	0.050	-0.763
S3	1.298	1.741
S4	-1.298	-1.741
N5	-1.298	1.215
N6	1.298	-1.215
H7	-2.055	0.539
H8	-1.471	2.205
H9	2.055	-0.539
H10	1.471	-2.205

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5298	1.6650	2.7974	1.3268	2.3937	2.0169	2.0240	2.4752	3.3351
C2	1.5298		2.7974	1.6650	2.3937	1.3268	2.4752	3.3351	2.0169	2.0240
S3	1.6650	2.7974		4.3423	2.6484	2.9554	3.5612	2.8074	2.4022	3.9491
S4	2.7974	1.6650	4.3423		2.9554	2.6484	2.4022	3.9491	3.5612	2.8074
N5	1.3268	2.3937	2.6484	2.9554		3.5554	1.0144	1.0050	3.7836	4.4000
N6	2.3937	1.3268	2.9554	2.6484	3.5554		3.7836	4.4000	1.0144	1.0050
H7	2.0169	2.4752	3.5612	2.4022	1.0144	3.7836		1.7648	4.2484	4.4676
H8	2.0240	3.3351	2.8074	3.9491	1.0050	4.4000	1.7648		4.4676	5.3008
H9	2.4752	2.0169	2.4022	3.5612	3.7836	1.0144	4.2484	4.4676		1.7648
H10	3.3351	2.0240	3.9491	2.8074	4.4000	1.0050	4.4676	5.3008	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.179	C1	C2	N6	113.661
C1	N5	H7	118.348	C1	N5	H8	119.818
C2	C1	S3	122.179	C2	C1	N5	113.661
C2	N6	H9	118.348	C2	N6	H10	119.818
S3	C1	N5	124.160	S4	C2	N6	124.160
H7	N5	H8	121.834	H9	N6	H10	121.834

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/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	0.084
2	C	0.084
3	S	-0.296
4	S	-0.296
5	N	-0.122
6	N	-0.122
7	H	0.168
8	H	0.167
9	H	0.168
10	H	0.167

	x	y	z
x	15.227	2.895	0.000
y	2.895	13.995	0.000
z	0.000	0.000	6.085

<r²>	256.258
(<r²>)^1/2	16.008

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)