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	hartrees
Energy at 0K	-983.926275
Energy at 298.15K	-983.932151
HF Energy	-983.926275
Nuclear repulsion energy	335.102243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3593	3534	0.00
2	A_g	3345	3289	0.00
3	A_g	1599	1573	0.00
4	A_g	1408	1385	0.00
5	A_g	1288	1266	0.00
6	A_g	917	901	0.00
7	A_g	666	655	0.00
8	A_g	405	398	0.00
9	A_g	327	321	0.00
10	A_u	663	652	16.18
11	A_u	484	476	308.13
12	A_u	374	368	67.87
13	A_u	53	52	6.36
14	B_g	699	688	0.00
15	B_g	647	636	0.00
16	B_g	455	448	0.00
17	B_u	3596	3536	174.56
18	B_u	3351	3295	212.82
19	B_u	1558	1532	485.11
20	B_u	1411	1388	175.77
21	B_u	1206	1186	113.05
22	B_u	848	834	45.23
23	B_u	440	433	1.41
24	B_u	275	271	30.49

Atom	x (Å)	y (Å)
C1	-0.048	0.766
C2	0.048	-0.766
S3	1.308	1.754
S4	-1.308	-1.754
N5	-1.308	1.215
N6	1.308	-1.215
H7	-2.068	0.521
H8	-1.492	2.216
H9	2.068	-0.521
H10	1.492	-2.216

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5343	1.6781	2.8173	1.3381	2.4006	2.0350	2.0467	2.4766	3.3558
C2	1.5343		2.8173	1.6781	2.4006	1.3381	2.4766	3.3558	2.0350	2.0467
S3	1.6781	2.8173		4.3764	2.6714	2.9692	3.5945	2.8384	2.3986	3.9740
S4	2.8173	1.6781	4.3764		2.9692	2.6714	2.3986	3.9740	3.5945	2.8384
N5	1.3381	2.4006	2.6714	2.9692		3.5711	1.0293	1.0173	3.7966	4.4288
N6	2.4006	1.3381	2.9692	2.6714	3.5711		3.7966	4.4288	1.0293	1.0173
H7	2.0350	2.4766	3.5945	2.3986	1.0293	3.7966		1.7899	4.2656	4.4908
H8	2.0467	3.3558	2.8384	3.9740	1.0173	4.4288	1.7899		4.4908	5.3429
H9	2.4766	2.0350	2.3986	3.5945	3.7966	1.0293	4.2656	4.4908		1.7899
H10	3.3558	2.0467	3.9740	2.8384	4.4288	1.0173	4.4908	5.3429	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.502	C1	C2	N6	113.212
C1	N5	H7	117.961	C1	N5	H8	120.057
C2	C1	S3	122.502	C2	C1	N5	113.212
C2	N6	H9	117.961	C2	N6	H10	120.057
S3	C1	N5	124.287	S4	C2	N6	124.287
H7	N5	H8	121.981	H9	N6	H10	121.981

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/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	0.115
2	C	0.115
3	S	-0.197
4	S	-0.197
5	N	-0.649
6	N	-0.649
7	H	0.366
8	H	0.364
9	H	0.366
10	H	0.364

	x	y	z
x	14.316	3.133	0.000
y	3.133	13.233	0.000
z	0.000	0.000	4.556

<r²>	258.992
(<r²>)^1/2	16.093

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)