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	hartrees
Energy at 0K	-53.832176
Energy at 298.15K	-53.838089
HF Energy	-53.832176
Nuclear repulsion energy	113.888957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3735	3735	0.00
2	A_g	3528	3528	0.00
3	A_g	1644	1644	0.00
4	A_g	1428	1428	0.00
5	A_g	1338	1338	0.00
6	A_g	943	943	0.00
7	A_g	674	674	0.00
8	A_g	404	404	0.00
9	A_g	327	327	0.00
10	A_u	659	659	10.33
11	A_u	488	488	392.13
12	A_u	384	384	72.38
13	A_u	50	50	7.63
14	B_g	711	711	0.00
15	B_g	652	652	0.00
16	B_g	460	460	0.00
17	B_u	3737	3737	224.70
18	B_u	3534	3534	239.35
19	B_u	1606	1606	586.84
20	B_u	1426	1426	303.27
21	B_u	1211	1211	167.37
22	B_u	860	860	64.65
23	B_u	445	445	1.22
24	B_u	274	274	30.02

Atom	x (Å)	y (Å)
C1	-0.048	0.775
C2	0.048	-0.775
S3	1.311	1.760
S4	-1.311	-1.760
N5	-1.311	1.229
N6	1.311	-1.229
H7	-2.078	0.552
H8	-1.481	2.229
H9	2.078	-0.552
H10	1.481	-2.229

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5536	1.6781	2.8329	1.3420	2.4214	2.0420	2.0414	2.5058	3.3709
C2	1.5536		2.8329	1.6781	2.4214	1.3420	2.5058	3.3709	2.0420	2.0414
S3	1.6781	2.8329		4.3896	2.6747	2.9896	3.5972	2.8308	2.4365	3.9931
S4	2.8329	1.6781	4.3896		2.9896	2.6747	2.4365	3.9931	3.5972	2.8308
N5	1.3420	2.4214	2.6747	2.9896		3.5937	1.0229	1.0143	3.8279	4.4443
N6	2.4214	1.3420	2.9896	2.6747	3.5937		3.8279	4.4443	1.0229	1.0143
H7	2.0420	2.5058	3.5972	2.4365	1.0229	3.8279		1.7797	4.2993	4.5165
H8	2.0414	3.3709	2.8308	3.9931	1.0143	4.4443	1.7797		4.5165	5.3523
H9	2.5058	2.0420	2.4365	3.5972	3.8279	1.0229	4.2993	4.5165		1.7797
H10	3.3709	2.0414	3.9931	2.8308	4.4443	1.0143	4.5165	5.3523	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.424	C1	C2	N6	113.289
C1	N5	H7	118.800	C1	N5	H8	119.433
C2	C1	S3	122.424	C2	C1	N5	113.289
C2	N6	H9	118.800	C2	N6	H10	119.433
S3	C1	N5	124.286	S4	C2	N6	124.286
H7	N5	H8	121.767	H9	N6	H10	121.767

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	-0.022
2	C	-0.022
3	S	-0.422
4	S	-0.422
5	N	-0.295
6	N	-0.295
7	H	0.367
8	H	0.372
9	H	0.367
10	H	0.372

	x	y	z
x	14.778	3.606	0.000
y	3.606	12.580	0.000
z	0.000	0.000	4.381

<r²>	148.400
(<r²>)^1/2	12.182

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)