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	hartrees
Energy at 0K	-984.009046
Energy at 298.15K	-984.015023
HF Energy	-984.009046
Nuclear repulsion energy	335.126860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3587	3565	0.00
2	A_g	3307	3287	0.00
3	A_g	1563	1554	0.00
4	A_g	1371	1363	0.00
5	A_g	1279	1271	0.00
6	A_g	914	908	0.00
7	A_g	666	662	0.00
8	A_g	397	395	0.00
9	A_g	319	317	0.00
10	A_u	670	666	13.13
11	A_u	508	505	188.76
12	A_u	381	378	50.07
13	A_u	62	62	5.99
14	B_g	700	696	0.00
15	B_g	652	648	0.00
16	B_g	491	488	0.00
17	B_u	3590	3568	182.02
18	B_u	3314	3294	243.67
19	B_u	1519	1510	478.17
20	B_u	1379	1371	209.80
21	B_u	1187	1180	103.89
22	B_u	845	840	37.36
23	B_u	431	428	1.15
24	B_u	267	266	30.02

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	-2.061	0.503
H8	-1.501	2.211
H9	2.061	-0.503
H10	1.501	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5315	1.6809	2.8126	1.3399	2.3998	2.0286	2.0489	2.4619	3.3545
C2	1.5315		2.8126	1.6809	2.3998	1.3399	2.4619	3.3545	2.0286	2.0489
S3	1.6809	2.8126		4.3734	2.6796	2.9604	3.5966	2.8508	2.3730	3.9641
S4	2.8126	1.6809	4.3734		2.9604	2.6796	2.3730	3.9641	3.5966	2.8508
N5	1.3399	2.3998	2.6796	2.9604		3.5725	1.0309	1.0167	3.7845	4.4301
N6	2.3998	1.3399	2.9604	2.6796	3.5725		3.7845	4.4301	1.0309	1.0167
H7	2.0286	2.4619	3.5966	2.3730	1.0309	3.7845		1.7975	4.2435	4.4778
H8	2.0489	3.3545	2.8508	3.9641	1.0167	4.4301	1.7975		4.4778	5.3437
H9	2.4619	2.0286	2.3730	3.5966	3.7845	1.0309	4.2435	4.4778		1.7975
H10	3.3545	2.0489	3.9641	2.8508	4.4301	1.0167	4.4778	5.3437	1.7975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.151	C1	C2	N6	113.219
C1	N5	H7	117.068	C1	N5	H8	120.157
C2	C1	S3	122.151	C2	C1	N5	113.219
C2	N6	H9	117.068	C2	N6	H10	120.157
S3	C1	N5	124.630	S4	C2	N6	124.630
H7	N5	H8	122.775	H9	N6	H10	122.775

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/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	-0.086
6	N	-0.086
7	H	-0.032
8	H	-0.055
9	H	-0.032
10	H	-0.055

	x	y	z
x	17.043	2.796	0.000
y	2.796	16.440	0.000
z	0.000	0.000	8.560

<r²>	259.363
(<r²>)^1/2	16.105

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)