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	hartrees
Energy at 0K	-984.106369
Energy at 298.15K	-984.112514
HF Energy	-984.106369
Nuclear repulsion energy	338.398817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3710	3560	0.00
2	A_g	3468	3328	0.00
3	A_g	1637	1571	0.00
4	A_g	1447	1388	0.00
5	A_g	1339	1285	0.00
6	A_g	954	915	0.00
7	A_g	689	661	0.00
8	A_g	416	399	0.00
9	A_g	336	323	0.00
10	A_u	684	657	27.33
11	A_u	541	520	264.63
12	A_u	386	371	45.10
13	A_u	46	44	7.71
14	B_g	727	698	0.00
15	B_g	667	640	0.00
16	B_g	522	501	0.00
17	B_u	3712	3562	222.40
18	B_u	3476	3336	249.07
19	B_u	1597	1532	557.38
20	B_u	1446	1387	264.83
21	B_u	1243	1193	131.93
22	B_u	882	847	55.05
23	B_u	457	439	1.29
24	B_u	283	272	29.55

Atom	x (Å)	y (Å)
C1	-0.051	0.761
C2	0.051	-0.761
S3	1.297	1.735
S4	-1.297	-1.735
N5	-1.297	1.204
N6	1.297	-1.204
H7	-2.046	0.516
H8	-1.478	2.193
H9	2.046	-0.516
H10	1.478	-2.193

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5259	1.6628	2.7897	1.3218	2.3828	2.0098	2.0214	2.4556	3.3265
C2	1.5259		2.7897	1.6628	2.3828	1.3218	2.4556	3.3265	2.0098	2.0214
S3	1.6628	2.7897		4.3320	2.6472	2.9387	3.5579	2.8125	2.3727	3.9320
S4	2.7897	1.6628	4.3320		2.9387	2.6472	2.3727	3.9320	3.5579	2.8125
N5	1.3218	2.3828	2.6472	2.9387		3.5385	1.0168	1.0056	3.7592	4.3860
N6	2.3828	1.3218	2.9387	2.6472	3.5385		3.7592	4.3860	1.0168	1.0056
H7	2.0098	2.4556	3.5579	2.3727	1.0168	3.7592		1.7700	4.2202	4.4452
H8	2.0214	3.3265	2.8125	3.9320	1.0056	4.3860	1.7700		4.4452	5.2891
H9	2.4556	2.0098	2.3727	3.5579	3.7592	1.0168	4.2202	4.4452		1.7700
H10	3.3265	2.0214	3.9320	2.8125	4.3860	1.0056	4.4452	5.2891	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.000	C1	C2	N6	113.405
C1	N5	H7	117.907	C1	N5	H8	119.963
C2	C1	S3	122.000	C2	C1	N5	113.405
C2	N6	H9	117.907	C2	N6	H10	119.963
S3	C1	N5	124.595	S4	C2	N6	124.595
H7	N5	H8	122.130	H9	N6	H10	122.130

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBE1PBE/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	-0.012
2	C	-0.012
3	S	-0.251
4	S	-0.251
5	N	-0.252
6	N	-0.252
7	H	0.252
8	H	0.263
9	H	0.252
10	H	0.263

	x	y	z
x	15.158	3.082	0.000
y	3.082	13.184	0.000
z	0.000	0.000	5.948

<r²>	254.920
(<r²>)^1/2	15.966

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)