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	hartrees
Energy at 0K	-984.037126
Energy at 298.15K	-984.043050
HF Energy	-984.037126
Nuclear repulsion energy	335.759673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3596	3563	0.00
2	A_g	3328	3298	0.00
3	A_g	1575	1560	0.00
4	A_g	1391	1379	0.00
5	A_g	1276	1264	0.00
6	A_g	908	899	0.00
7	A_g	665	659	0.00
8	A_g	401	397	0.00
9	A_g	325	322	0.00
10	A_u	661	655	19.67
11	A_u	491	487	271.47
12	A_u	373	369	63.12
13	A_u	52	52	7.23
14	B_g	697	691	0.00
15	B_g	642	636	0.00
16	B_g	467	463	0.00
17	B_u	3598	3566	182.98
18	B_u	3335	3305	251.80
19	B_u	1533	1519	475.97
20	B_u	1393	1380	211.91
21	B_u	1197	1186	122.55
22	B_u	846	838	46.24
23	B_u	441	437	2.27
24	B_u	273	271	30.22

Atom	x (Å)	y (Å)
C1	-0.050	0.766
C2	0.050	-0.766
S3	1.308	1.749
S4	-1.308	-1.749
N5	-1.308	1.210
N6	1.308	-1.210
H7	-2.059	0.508
H8	-1.495	2.207
H9	2.059	-0.508
H10	1.495	-2.207

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5343	1.6761	2.8116	1.3346	2.3970	2.0255	2.0414	2.4629	3.3499
C2	1.5343		2.8116	1.6761	2.3970	1.3346	2.4629	3.3499	2.0255	2.0414
S3	1.6761	2.8116		4.3675	2.6708	2.9587	3.5878	2.8401	2.3783	3.9602
S4	2.8116	1.6761	4.3675		2.9587	2.6708	2.3783	3.9602	3.5878	2.8401
N5	1.3346	2.3970	2.6708	2.9587		3.5636	1.0277	1.0144	3.7795	4.4196
N6	2.3970	1.3346	2.9587	2.6708	3.5636		3.7795	4.4196	1.0277	1.0144
H7	2.0255	2.4629	3.5878	2.3783	1.0277	3.7795		1.7901	4.2406	4.4720
H8	2.0414	3.3499	2.8401	3.9602	1.0144	4.4196	1.7901		4.4720	5.3314
H9	2.4629	2.0255	2.3783	3.5878	3.7795	1.0277	4.2406	4.4720		1.7901
H10	3.3499	2.0414	3.9602	2.8401	4.4196	1.0144	4.4720	5.3314	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.214	C1	C2	N6	113.152
C1	N5	H7	117.464	C1	N5	H8	120.075
C2	C1	S3	122.214	C2	C1	N5	113.152
C2	N6	H9	117.464	C2	N6	H10	120.075
S3	C1	N5	124.633	S4	C2	N6	124.633
H7	N5	H8	122.461	H9	N6	H10	122.461

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/6-311G**

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	-0.023
2	C	-0.023
3	S	-0.148
4	S	-0.148
5	N	-0.339
6	N	-0.339
7	H	0.253
8	H	0.257
9	H	0.253
10	H	0.257

	x	y	z
x	15.199	3.361	0.000
y	3.361	14.503	0.000
z	0.000	0.000	4.646

<r²>	258.677
(<r²>)^1/2	16.083

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)