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	hartrees
Energy at 0K	-984.044466
Energy at 298.15K	-984.050405
HF Energy	-984.044466
Nuclear repulsion energy	335.724231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3590	3549	0.00
2	A_g	3318	3280	0.00
3	A_g	1567	1549	0.00
4	A_g	1386	1370	0.00
5	A_g	1274	1259	0.00
6	A_g	903	893	0.00
7	A_g	664	657	0.00
8	A_g	401	396	0.00
9	A_g	323	320	0.00
10	A_u	669	661	23.04
11	A_u	498	492	233.57
12	A_u	373	369	51.63
13	A_u	52	51	5.76
14	B_g	699	691	0.00
15	B_g	647	640	0.00
16	B_g	479	473	0.00
17	B_u	3592	3551	185.09
18	B_u	3325	3287	234.71
19	B_u	1527	1509	491.72
20	B_u	1388	1372	199.76
21	B_u	1198	1184	109.65
22	B_u	843	833	40.70
23	B_u	438	433	1.59
24	B_u	273	270	29.44

Atom	x (Å)	y (Å)
C1	-0.050	0.764
C2	0.050	-0.764
S3	1.308	1.749
S4	-1.308	-1.749
N5	-1.308	1.209
N6	1.308	-1.209
H7	-2.058	0.507
H8	-1.497	2.206
H9	2.058	-0.507
H10	1.497	-2.206

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5311	1.6782	2.8101	1.3347	2.3959	2.0244	2.0423	2.4618	3.3485
C2	1.5311		2.8101	1.6782	2.3959	1.3347	2.4618	3.3485	2.0244	2.0423
S3	1.6782	2.8101		4.3682	2.6719	2.9582	3.5886	2.8421	2.3768	3.9591
S4	2.8101	1.6782	4.3682		2.9582	2.6719	2.3768	3.9591	3.5886	2.8421
N5	1.3347	2.3959	2.6719	2.9582		3.5636	1.0277	1.0140	3.7789	4.4196
N6	2.3959	1.3347	2.9582	2.6719	3.5636		3.7789	4.4196	1.0277	1.0140
H7	2.0244	2.4618	3.5886	2.3768	1.0277	3.7789		1.7897	4.2395	4.4716
H8	2.0423	3.3485	2.8421	3.9591	1.0140	4.4196	1.7897		4.4716	5.3313
H9	2.4618	2.0244	2.3768	3.5886	3.7789	1.0277	4.2395	4.4716		1.7897
H10	3.3485	2.0423	3.9591	2.8421	4.4196	1.0140	4.4716	5.3313	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.170	C1	C2	N6	113.268
C1	N5	H7	117.352	C1	N5	H8	120.193
C2	C1	S3	122.170	C2	C1	N5	113.268
C2	N6	H9	117.352	C2	N6	H10	120.193
S3	C1	N5	124.562	S4	C2	N6	124.562
H7	N5	H8	122.454	H9	N6	H10	122.454

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.029
2	C	-0.029
3	S	-0.220
4	S	-0.220
5	N	-0.238
6	N	-0.238
7	H	0.236
8	H	0.252
9	H	0.236
10	H	0.252

	x	y	z
x	15.628	3.015	0.000
y	3.015	14.130	0.000
z	0.000	0.000	6.025

<r²>	258.436
(<r²>)^1/2	16.076

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)