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	hartrees
Energy at 0K	-983.800177
Energy at 298.15K	-983.806490
HF Energy	-983.619086
Nuclear repulsion energy	331.258081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3707	3707	0.00
2	A_g	3513	3513	0.00
3	A_g	1693	1693	0.00
4	A_g	1482	1482	0.00
5	A_g	1365	1365	0.00
6	A_g	963	963	0.00
7	A_g	669	669	0.00
8	A_g	425	425	0.00
9	A_g	335	335	0.00
10	A_u	756	756	583.99
11	A_u	648	648	9.57
12	A_u	389	389	22.40
13	A_u	53	53	14.33
14	B_g	767	767	0.00
15	B_g	687	687	0.00
16	B_g	642	642	0.00
17	B_u	3709	3709	168.63
18	B_u	3518	3518	204.74
19	B_u	1673	1673	415.15
20	B_u	1454	1454	260.28
21	B_u	1279	1279	115.93
22	B_u	819	819	53.16
23	B_u	462	462	1.72
24	B_u	279	279	25.26

Atom	x (Å)	y (Å)
C1	-0.062	0.756
C2	0.062	-0.756
S3	1.320	1.793
S4	-1.320	-1.793
N5	-1.320	1.217
N6	1.320	-1.217
H7	-2.094	0.559
H8	-1.489	2.212
H9	2.094	-0.559
H10	1.489	-2.212

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5169	1.7278	2.8421	1.3399	2.4089	2.0416	2.0382	2.5256	3.3483
C2	1.5169		2.8421	1.7278	2.4089	1.3399	2.5256	3.3483	2.0416	2.0382
S3	1.7278	2.8421		4.4525	2.7021	3.0097	3.6302	2.8398	2.4758	4.0078
S4	2.8421	1.7278	4.4525		3.0097	2.7021	2.4758	4.0078	3.6302	2.8398
N5	1.3399	2.4089	2.7021	3.0097		3.5910	1.0160	1.0087	3.8486	4.4323
N6	2.4089	1.3399	3.0097	2.7021	3.5910		3.8486	4.4323	1.0160	1.0087
H7	2.0416	2.5256	3.6302	2.4758	1.0160	3.8486		1.7600	4.3350	4.5292
H8	2.0382	3.3483	2.8398	4.0078	1.0087	4.4323	1.7600		4.5292	5.3320
H9	2.5256	2.0416	2.4758	3.6302	3.8486	1.0160	4.3350	4.5292		1.7600
H10	3.3483	2.0382	4.0078	2.8398	4.4323	1.0087	4.5292	5.3320	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.178	C1	C2	N6	114.829
C1	N5	H7	119.499	C1	N5	H8	119.756
C2	C1	S3	122.178	C2	C1	N5	114.829
C2	N6	H9	119.499	C2	N6	H10	119.756
S3	C1	N5	122.993	S4	C2	N6	122.993
H7	N5	H8	120.745	H9	N6	H10	120.745

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B2PLYP/6-31G

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	-0.014
2	C	-0.014
3	S	-0.042
4	S	-0.042
5	N	-0.682
6	N	-0.682
7	H	0.373
8	H	0.364
9	H	0.373
10	H	0.364

	x	y	z
x	14.606	3.858	0.000
y	3.858	12.465	0.000
z	0.000	0.000	3.880

<r²>	265.924
(<r²>)^1/2	16.307

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)