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	hartrees
Energy at 0K	-983.926264
Energy at 298.15K	-983.932137
HF Energy	-983.926264
Nuclear repulsion energy	335.106750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3593	3542	0.00
2	A_g	3344	3296	0.00
3	A_g	1599	1576	0.00
4	A_g	1410	1389	0.00
5	A_g	1288	1270	0.00
6	A_g	918	904	0.00
7	A_g	667	657	0.00
8	A_g	404	398	0.00
9	A_g	327	322	0.00
10	A_u	663	654	17.68
11	A_u	483	476	303.66
12	A_u	372	367	70.97
13	A_u	54	53	6.36
14	B_g	699	689	0.00
15	B_g	647	637	0.00
16	B_g	454	447	0.00
17	B_u	3596	3544	174.04
18	B_u	3350	3302	212.88
19	B_u	1557	1535	485.08
20	B_u	1412	1391	176.96
21	B_u	1206	1189	112.25
22	B_u	850	838	44.19
23	B_u	440	434	1.39
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		1.5341	1.6780	2.8175	1.3381	2.4002	2.0353	2.0467	2.4765	3.3554
C2	1.5341		2.8175	1.6780	2.4002	1.3381	2.4765	3.3554	2.0353	2.0467
S3	1.6780	2.8175		4.3766	2.6712	2.9693	3.5946	2.8382	2.3989	3.9740
S4	2.8175	1.6780	4.3766		2.9693	2.6712	2.3989	3.9740	3.5946	2.8382
N5	1.3381	2.4002	2.6712	2.9693		3.5707	1.0293	1.0173	3.7966	4.4284
N6	2.4002	1.3381	2.9693	2.6712	3.5707		3.7966	4.4284	1.0293	1.0173
H7	2.0353	2.4765	3.5946	2.3989	1.0293	3.7966		1.7897	4.2658	4.4907
H8	2.0467	3.3554	2.8382	3.9740	1.0173	4.4284	1.7897		4.4907	5.3425
H9	2.4765	2.0353	2.3989	3.5946	3.7966	1.0293	4.2658	4.4907		1.7897
H10	3.3554	2.0467	3.9740	2.8382	4.4284	1.0173	4.4907	5.3425	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.531	C1	C2	N6	113.194
C1	N5	H7	117.981	C1	N5	H8	120.058
C2	C1	S3	122.531	C2	C1	N5	113.194
C2	N6	H9	117.981	C2	N6	H10	120.058
S3	C1	N5	124.275	S4	C2	N6	124.275
H7	N5	H8	121.961	H9	N6	H10	121.961

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/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	14.314	3.133	0.000
y	3.133	13.232	0.000
z	0.000	0.000	4.556

<r²>	258.994
(<r²>)^1/2	16.093

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)