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	hartrees
Energy at 0K	-984.189865
Energy at 298.15K	-984.196045
HF Energy	-984.189865
Nuclear repulsion energy	339.211806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3703	3562	0.00
2	A_g	3463	3331	0.00
3	A_g	1630	1568	0.00
4	A_g	1440	1385	0.00
5	A_g	1339	1288	0.00
6	A_g	958	921	0.00
7	A_g	689	663	0.00
8	A_g	415	399	0.00
9	A_g	337	324	0.00
10	A_u	685	659	13.70
11	A_u	541	521	201.04
12	A_u	394	379	55.71
13	A_u	54	52	7.36
14	B_g	738	710	0.00
15	B_g	674	649	0.00
16	B_g	515	495	0.00
17	B_u	3705	3564	213.95
18	B_u	3470	3338	246.85
19	B_u	1592	1531	516.12
20	B_u	1439	1384	292.78
21	B_u	1241	1194	121.84
22	B_u	884	851	53.07
23	B_u	454	437	1.00
24	B_u	286	275	28.10

Atom	x (Å)	y (Å)
C1	-0.051	0.760
C2	0.051	-0.760
S3	1.295	1.727
S4	-1.295	-1.727
N5	-1.295	1.205
N6	1.295	-1.205
H7	-2.042	0.518
H8	-1.474	2.193
H9	2.042	-0.518
H10	1.474	-2.193

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5237	1.6565	2.7806	1.3211	2.3814	2.0061	2.0193	2.4520	3.3231
C2	1.5237		2.7806	1.6565	2.3814	1.3211	2.4520	3.3231	2.0061	2.0193
S3	1.6565	2.7806		4.3162	2.6413	2.9316	3.5489	2.8073	2.3656	3.9235
S4	2.7806	1.6565	4.3162		2.9316	2.6413	2.3656	3.9235	3.5489	2.8073
N5	1.3211	2.3814	2.6413	2.9316		3.5371	1.0153	1.0039	3.7551	4.3826
N6	2.3814	1.3211	2.9316	2.6413	3.5371		3.7551	4.3826	1.0153	1.0039
H7	2.0061	2.4520	3.5489	2.3656	1.0153	3.7551		1.7687	4.2133	4.4393
H8	2.0193	3.3231	2.8073	3.9235	1.0039	4.3826	1.7687		4.4393	5.2839
H9	2.4520	2.0061	2.3656	3.5489	3.7551	1.0153	4.2133	4.4393		1.7687
H10	3.3231	2.0193	3.9235	2.8073	4.3826	1.0039	4.4393	5.2839	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.887	C1	C2	N6	113.482
C1	N5	H7	117.732	C1	N5	H8	119.953
C2	C1	S3	121.887	C2	C1	N5	113.482
C2	N6	H9	117.732	C2	N6	H10	119.953
S3	C1	N5	124.630	S4	C2	N6	124.630
H7	N5	H8	122.315	H9	N6	H10	122.315

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.466
2	C	0.466
3	S	-0.437
4	S	-0.437
5	N	-0.220
6	N	-0.220
7	H	0.135
8	H	0.056
9	H	0.135
10	H	0.056

	x	y	z
x	16.361	2.682	0.000
y	2.682	15.401	0.000
z	0.000	0.000	8.452

<r²>	253.762
(<r²>)^1/2	15.930

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)