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	hartrees
Energy at 0K	-972.691628
Energy at 298.15K	-972.697802
HF Energy	-972.691628
Nuclear repulsion energy	338.861470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3617	3304	0.00
2	A_g	2040	1863	0.00
3	A_g	1759	1607	0.00
4	A_g	1412	1290	0.00
5	A_g	1059	968	0.00
6	A_g	749	684	0.00
7	A_g	739	675	0.00
8	A_g	513	469	0.00
9	A_g	427	390	0.00
10	A_u	1103	1008	45.70
11	A_u	450	411	166.59
12	A_u	374	342	47.13
13	A_u	115	105	7.54
14	B_g	1113	1017	0.00
15	B_g	677	619	0.00
16	B_g	410	375	0.00
17	B_u	3618	3306	42.96
18	B_u	2131	1947	1144.26
19	B_u	1727	1578	1048.84
20	B_u	1603	1464	371.24
21	B_u	1089	995	553.45
22	B_u	981	896	1.42
23	B_u	624	570	16.78
24	B_u	429	392	4.05

Atom	x (Å)	y (Å)
C1	-0.065	0.786
C2	0.065	-0.786
S3	1.387	1.636
S4	-1.387	-1.636
N5	-1.387	1.083
N6	1.387	-1.083
H7	-1.901	-0.023
H8	-1.719	2.083
H9	1.901	0.023
H10	1.719	-2.083

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5782	1.6826	2.7594	1.3543	2.3670	2.0055	2.1009	2.1091	3.3786
C2	1.5782		2.7594	1.6826	2.3670	1.3543	2.1091	3.3786	2.0055	2.1009
S3	1.6826	2.7594		4.2896	2.8285	2.7187	3.6822	3.1375	1.6931	3.7336
S4	2.7594	1.6826	4.2896		2.7187	2.8285	1.6931	3.7336	3.6822	3.1375
N5	1.3543	2.3670	2.8285	2.7187		3.5190	1.2189	1.0537	3.4541	4.4345
N6	2.3670	1.3543	2.7187	2.8285	3.5190		3.4541	4.4345	1.2189	1.0537
H7	2.0055	2.1091	3.6822	1.6931	1.2189	3.4541		2.1134	3.8013	4.1644
H8	2.1009	3.3786	3.1375	3.7336	1.0537	4.4345	2.1134		4.1644	5.4007
H9	2.1091	2.0055	1.6931	3.6822	3.4541	1.2189	3.8013	4.1644		2.1134
H10	3.3786	2.1009	3.7336	3.1375	4.4345	1.0537	4.1644	5.4007	2.1134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	115.570	C1	C2	N6	107.398
C1	N5	H7	102.282	C1	N5	H8	120.991
C2	C1	S3	115.570	C2	C1	N5	107.398
C2	N6	H9	102.282	C2	N6	H10	120.991
S3	C1	N5	137.032	S4	C2	N6	137.032
H7	N5	H8	136.728	H9	N6	H10	136.728

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/STO-3G

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	-0.046
2	C	-0.046
3	S	0.025
4	S	0.025
5	N	-0.323
6	N	-0.323
7	H	0.146
8	H	0.198
9	H	0.146
10	H	0.198

	x	y	z
x	8.920	1.050	0.000
y	1.050	7.523	0.000
z	0.000	0.000	1.128

<r²>	246.629
(<r²>)^1/2	15.704

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)