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	hartrees
Energy at 0K	-984.009047
Energy at 298.15K	-984.015026
HF Energy	-984.009047
Nuclear repulsion energy	335.127739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3586	3564	0.00
2	A_g	3307	3287	0.00
3	A_g	1563	1553	0.00
4	A_g	1373	1364	0.00
5	A_g	1280	1272	0.00
6	A_g	915	909	0.00
7	A_g	667	663	0.00
8	A_g	397	395	0.00
9	A_g	320	318	0.00
10	A_u	670	666	13.81
11	A_u	507	504	187.07
12	A_u	380	378	51.63
13	A_u	64	63	6.00
14	B_g	700	696	0.00
15	B_g	652	648	0.00
16	B_g	489	486	0.00
17	B_u	3589	3567	181.77
18	B_u	3314	3294	242.76
19	B_u	1519	1509	478.30
20	B_u	1380	1372	210.76
21	B_u	1187	1180	102.66
22	B_u	848	843	36.36
23	B_u	430	428	1.12
24	B_u	267	266	29.94

Atom	x (Å)	y (Å)
C1	-0.050	0.764
C2	0.050	-0.764
S3	1.313	1.749
S4	-1.313	-1.749
N5	-1.313	1.212
N6	1.313	-1.212
H7	-2.062	0.504
H8	-1.500	2.211
H9	2.062	-0.504
H10	1.500	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5314	1.6809	2.8123	1.3400	2.4000	2.0290	2.0488	2.4630	3.3546
C2	1.5314		2.8123	1.6809	2.4000	1.3400	2.4630	3.3546	2.0290	2.0488
S3	1.6809	2.8123		4.3730	2.6796	2.9605	3.5968	2.8504	2.3739	3.9642
S4	2.8123	1.6809	4.3730		2.9605	2.6796	2.3739	3.9642	3.5968	2.8504
N5	1.3400	2.4000	2.6796	2.9605		3.5729	1.0308	1.0167	3.7856	4.4303
N6	2.4000	1.3400	2.9605	2.6796	3.5729		3.7856	4.4303	1.0308	1.0167
H7	2.0290	2.4630	3.5968	2.3739	1.0308	3.7856		1.7973	4.2451	4.4786
H8	2.0488	3.3546	2.8504	3.9642	1.0167	4.4303	1.7973		4.4786	5.3438
H9	2.4630	2.0290	2.3739	3.5968	3.7856	1.0308	4.2451	4.4786		1.7973
H10	3.3546	2.0488	3.9642	2.8504	4.4303	1.0167	4.4786	5.3438	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.138	C1	C2	N6	113.241
C1	N5	H7	117.102	C1	N5	H8	120.143
C2	C1	S3	122.138	C2	C1	N5	113.241
C2	N6	H9	117.102	C2	N6	H10	120.143
S3	C1	N5	124.622	S4	C2	N6	124.622
H7	N5	H8	122.755	H9	N6	H10	122.755

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.483
2	C	0.483
3	S	-0.309
4	S	-0.309
5	N	-0.087
6	N	-0.087
7	H	-0.032
8	H	-0.055
9	H	-0.032
10	H	-0.055

	x	y	z
x	17.043	2.794	0.000
y	2.794	16.440	0.000
z	0.000	0.000	8.555

<r²>	259.353
(<r²>)^1/2	16.104

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)