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	hartrees
Energy at 0K	-984.411354
Energy at 298.15K	-984.417476
HF Energy	-984.411354
Nuclear repulsion energy	337.221940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3729	3537	0.00
2	A_g	3545	3363	0.00
3	A_g	1677	1591	0.00
4	A_g	1474	1398	0.00
5	A_g	1360	1290	0.00
6	A_g	972	922	0.00
7	A_g	686	651	0.00
8	A_g	422	400	0.00
9	A_g	339	322	0.00
10	A_u	666	632	10.79
11	A_u	550	522	392.70
12	A_u	393	373	46.56
13	A_u	50	47	11.04
14	B_g	728	690	0.00
15	B_g	660	626	0.00
16	B_g	521	495	0.00
17	B_u	3731	3539	212.18
18	B_u	3551	3368	230.09
19	B_u	1639	1554	552.55
20	B_u	1468	1392	286.41
21	B_u	1256	1192	150.43
22	B_u	891	845	69.62
23	B_u	462	438	1.01
24	B_u	284	269	29.54

Atom	x (Å)	y (Å)
C1	-0.048	0.766
C2	0.048	-0.766
S3	1.296	1.745
S4	-1.296	-1.745
N5	-1.296	1.217
N6	1.296	-1.217
H7	-2.064	0.552
H8	-1.468	2.211
H9	2.064	-0.552
H10	1.468	-2.211

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5354	1.6625	2.8040	1.3265	2.3957	2.0271	2.0258	2.4896	3.3411
C2	1.5354		2.8040	1.6625	2.3957	1.3265	2.4896	3.3411	2.0271	2.0258
S3	1.6625	2.8040		4.3469	2.6443	2.9624	3.5650	2.8026	2.4223	3.9599
S4	2.8040	1.6625	4.3469		2.9624	2.6443	2.4223	3.9599	3.5650	2.8026
N5	1.3265	2.3957	2.6443	2.9624		3.5554	1.0162	1.0087	3.7969	4.4035
N6	2.3957	1.3265	2.9624	2.6443	3.5554		3.7969	4.4035	1.0162	1.0087
H7	2.0271	2.4896	3.5650	2.4223	1.0162	3.7969		1.7627	4.2729	4.4844
H8	2.0258	3.3411	2.8026	3.9599	1.0087	4.4035	1.7627		4.4844	5.3081
H9	2.4896	2.0271	2.4223	3.5650	3.7969	1.0162	4.2729	4.4844		1.7627
H10	3.3411	2.0258	3.9599	2.8026	4.4035	1.0087	4.4844	5.3081	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.480	C1	C2	N6	113.475
C1	N5	H7	119.235	C1	N5	H8	119.729
C2	C1	S3	122.480	C2	C1	N5	113.475
C2	N6	H9	119.235	C2	N6	H10	119.729
S3	C1	N5	124.044	S4	C2	N6	124.044
H7	N5	H8	121.037	H9	N6	H10	121.037

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: wB97X-D/6-31G*

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	0.149
2	C	0.149
3	S	-0.231
4	S	-0.231
5	N	-0.707
6	N	-0.707
7	H	0.399
8	H	0.391
9	H	0.399
10	H	0.391

	x	y	z
x	14.027	3.225	0.000
y	3.225	12.076	0.000
z	0.000	0.000	4.503

<r²>	256.497
(<r²>)^1/2	16.016

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)