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	hartrees
Energy at 0K	-208.320151
Energy at 298.15K	-208.326397
HF Energy	-208.320151
Nuclear repulsion energy	179.808418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3702	3559	0.00
2	A_g	3487	3352	0.00
3	A_g	1655	1591	0.00
4	A_g	1452	1396	0.00
5	A_g	1339	1287	0.00
6	A_g	948	911	0.00
7	A_g	660	635	0.00
8	A_g	416	400	0.00
9	A_g	330	317	0.00
10	A_u	748	719	467.74
11	A_u	636	611	45.66
12	A_u	391	375	37.22
13	A_u	60	58	12.53
14	B_g	758	728	0.00
15	B_g	671	645	0.00
16	B_g	634	609	0.00
17	B_u	3704	3560	177.95
18	B_u	3492	3357	177.19
19	B_u	1633	1570	468.24
20	B_u	1430	1375	254.09
21	B_u	1247	1199	108.57
22	B_u	815	784	49.67
23	B_u	452	435	1.97
24	B_u	277	266	25.74

Atom	x (Å)	y (Å)
C1	-0.058	0.762
C2	0.058	-0.762
S3	1.325	1.790
S4	-1.325	-1.790
N5	-1.325	1.225
N6	1.325	-1.225
H7	-2.096	0.557
H8	-1.499	2.222
H9	2.096	-0.557
H10	1.499	-2.222

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5277	1.7230	2.8488	1.3494	2.4205	2.0489	2.0516	2.5254	3.3652
C2	1.5277		2.8488	1.7230	2.4205	1.3494	2.5254	3.3652	2.0489	2.0516
S3	1.7230	2.8488		4.4537	2.7095	3.0147	3.6367	2.8566	2.4699	4.0155
S4	2.8488	1.7230	4.4537		3.0147	2.7095	2.4699	4.0155	3.6367	2.8566
N5	1.3494	2.4205	2.7095	3.0147		3.6090	1.0205	1.0121	3.8574	4.4559
N6	2.4205	1.3494	3.0147	2.7095	3.6090		3.8574	4.4559	1.0205	1.0121
H7	2.0489	2.5254	3.6367	2.4699	1.0205	3.8574		1.7693	4.3379	4.5437
H8	2.0516	3.3652	2.8566	4.0155	1.0121	4.4559	1.7693		4.5437	5.3604
H9	2.5254	2.0489	2.4699	3.6367	3.8574	1.0205	4.3379	4.5437		1.7693
H10	3.3652	2.0516	4.0155	2.8566	4.4559	1.0121	4.5437	5.3604	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.300	C1	C2	N6	114.411
C1	N5	H7	119.014	C1	N5	H8	119.961
C2	C1	S3	122.300	C2	C1	N5	114.411
C2	N6	H9	119.014	C2	N6	H10	119.961
S3	C1	N5	123.289	S4	C2	N6	123.289
H7	N5	H8	121.025	H9	N6	H10	121.025

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: B3LYP/LANL2DZ

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	-0.115
2	C	-0.115
3	S	-0.058
4	S	-0.058
5	N	-0.507
6	N	-0.507
7	H	0.337
8	H	0.343
9	H	0.337
10	H	0.343

	x	y	z
x	14.256	3.669	0.000
y	3.669	11.912	0.000
z	0.000	0.000	3.634

<r²>	166.380
(<r²>)^1/2	12.899

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)