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	hartrees
Energy at 0K	-979.263928
Energy at 298.15K	-979.270385
HF Energy	-979.263928
Nuclear repulsion energy	337.477316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3639	3493	0.00
2	A_g	3402	3266	0.00
3	A_g	1660	1593	0.00
4	A_g	1479	1419	0.00
5	A_g	1341	1287	0.00
6	A_g	946	908	0.00
7	A_g	676	649	0.00
8	A_g	424	407	0.00
9	A_g	346	332	0.00
10	A_u	770	739	515.80
11	A_u	668	641	27.59
12	A_u	407	391	31.59
13	A_u	70	68	12.91
14	B_g	798	766	0.00
15	B_g	685	657	0.00
16	B_g	669	643	0.00
17	B_u	3640	3494	206.09
18	B_u	3410	3273	252.35
19	B_u	1634	1568	489.68
20	B_u	1475	1415	290.99
21	B_u	1283	1231	126.44
22	B_u	891	855	57.20
23	B_u	466	447	3.02
24	B_u	297	285	29.06

Atom	x (Å)	y (Å)
C1	-0.052	0.767
C2	0.052	-0.767
S3	1.303	1.728
S4	-1.303	-1.728
N5	-1.303	1.215
N6	1.303	-1.215
H7	-2.065	0.528
H8	-1.484	2.212
H9	2.065	-0.528
H10	1.484	-2.212

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5385	1.6612	2.7910	1.3281	2.4012	2.0265	2.0339	2.4822	3.3524
C2	1.5385		2.7910	1.6612	2.4012	1.3281	2.4822	3.3524	2.0265	2.0339
S3	1.6612	2.7910		4.3280	2.6561	2.9422	3.5751	2.8290	2.3809	3.9439
S4	2.7910	1.6612	4.3280		2.9422	2.6561	2.3809	3.9439	3.5751	2.8290
N5	1.3281	2.4012	2.6561	2.9422		3.5626	1.0254	1.0138	3.7920	4.4170
N6	2.4012	1.3281	2.9422	2.6561	3.5626		3.7920	4.4170	1.0254	1.0138
H7	2.0265	2.4822	3.5751	2.3809	1.0254	3.7920		1.7812	4.2625	4.4837
H8	2.0339	3.3524	2.8290	3.9439	1.0138	4.4170	1.7812		4.4837	5.3276
H9	2.4822	2.0265	2.3809	3.5751	3.7920	1.0254	4.2625	4.4837		1.7812
H10	3.3524	2.0339	3.9439	2.8290	4.4170	1.0138	4.4837	5.3276	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.402	C1	C2	N6	113.585
C1	N5	H7	118.301	C1	N5	H8	119.966
C2	C1	S3	121.402	C2	C1	N5	113.585
C2	N6	H9	118.301	C2	N6	H10	119.966
S3	C1	N5	125.013	S4	C2	N6	125.013
H7	N5	H8	121.733	H9	N6	H10	121.733

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/3-21G*

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	0.120
2	C	0.120
3	S	-0.110
4	S	-0.110
5	N	-0.762
6	N	-0.762
7	H	0.381
8	H	0.370
9	H	0.381
10	H	0.370

	x	y	z
x	13.266	3.131	0.000
y	3.131	11.483	0.000
z	0.000	0.000	3.668

<r²>	255.399
(<r²>)^1/2	15.981

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)