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	hartrees
Energy at 0K	-53.754500
Energy at 298.15K	-53.760775
HF Energy	-53.754500
Nuclear repulsion energy	113.016823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3723	3723	0.00
2	A_g	3512	3512	0.00
3	A_g	1665	1665	0.00
4	A_g	1459	1459	0.00
5	A_g	1366	1366	0.00
6	A_g	965	965	0.00
7	A_g	662	662	0.00
8	A_g	409	409	0.00
9	A_g	322	322	0.00
10	A_u	756	756	517.18
11	A_u	637	637	24.21
12	A_u	373	373	20.86
13	A_u	60	60	15.58
14	B_g	768	768	0.00
15	B_g	674	674	0.00
16	B_g	625	625	0.00
17	B_u	3724	3724	147.54
18	B_u	3517	3517	194.31
19	B_u	1642	1642	487.53
20	B_u	1442	1442	351.78
21	B_u	1256	1256	141.67
22	B_u	832	832	67.74
23	B_u	446	446	1.52
24	B_u	266	266	26.06

Atom	x (Å)	y (Å)
C1	-0.059	0.767
C2	0.059	-0.767
S3	1.324	1.795
S4	-1.324	-1.795
N5	-1.324	1.225
N6	1.324	-1.225
H7	-2.094	0.561
H8	-1.495	2.219
H9	2.094	-0.561
H10	1.495	-2.219

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5388	1.7231	2.8579	1.3458	2.4249	2.0457	2.0419	2.5291	3.3657
C2	1.5388		2.8579	1.7231	2.4249	1.3458	2.5291	3.3657	2.0457	2.0419
S3	1.7231	2.8579		4.4616	2.7092	3.0200	3.6342	2.8505	2.4785	4.0176
S4	2.8579	1.7231	4.4616		3.0200	2.7092	2.4785	4.0176	3.6342	2.8505
N5	1.3458	2.4249	2.7092	3.0200		3.6075	1.0164	1.0085	3.8564	4.4501
N6	2.4249	1.3458	3.0200	2.7092	3.6075		3.8564	4.4501	1.0164	1.0085
H7	2.0457	2.5291	3.6342	2.4785	1.0164	3.8564		1.7629	4.3353	4.5391
H8	2.0419	3.3657	2.8505	4.0176	1.0085	4.4501	1.7629		4.5391	5.3504
H9	2.5291	2.0457	2.4785	3.6342	3.8564	1.0164	4.3353	4.5391		1.7629
H10	3.3657	2.0419	4.0176	2.8505	4.4501	1.0085	4.5391	5.3504	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.260	C1	C2	N6	114.245
C1	N5	H7	119.340	C1	N5	H8	119.604
C2	C1	S3	122.260	C2	C1	N5	114.245
C2	N6	H9	119.340	C2	N6	H10	119.604
S3	C1	N5	123.495	S4	C2	N6	123.495
H7	N5	H8	121.056	H9	N6	H10	121.056

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/CEP-121G

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	-0.168
2	C	-0.168
3	S	-0.100
4	S	-0.100
5	N	-0.447
6	N	-0.447
7	H	0.353
8	H	0.361
9	H	0.353
10	H	0.361

	x	y	z
x	15.358	3.738	0.000
y	3.738	12.915	0.000
z	0.000	0.000	4.943

<r²>	151.364
(<r²>)^1/2	12.303

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/CEP-121G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)