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	hartrees
Energy at 0K	-984.438160
Energy at 298.15K	-984.444470
HF Energy	-984.438160
Nuclear repulsion energy	332.284827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3682	3543	0.00
2	A_g	3450	3319	0.00
3	A_g	1670	1607	0.00
4	A_g	1475	1419	0.00
5	A_g	1350	1299	0.00
6	A_g	950	914	0.00
7	A_g	669	644	0.00
8	A_g	415	400	0.00
9	A_g	331	319	0.00
10	A_u	767	738	542.20
11	A_u	655	630	28.42
12	A_u	388	373	23.21
13	A_u	61	59	14.55
14	B_g	780	750	0.00
15	B_g	686	660	0.00
16	B_g	650	625	0.00
17	B_u	3684	3544	158.55
18	B_u	3455	3324	175.54
19	B_u	1646	1584	452.23
20	B_u	1457	1402	217.45
21	B_u	1264	1216	125.17
22	B_u	819	788	56.35
23	B_u	449	432	2.05
24	B_u	277	266	28.67

Atom	x (Å)	y (Å)
C1	-0.062	0.755
C2	0.062	-0.755
S3	1.319	1.782
S4	-1.319	-1.782
N5	-1.319	1.209
N6	1.319	-1.209
H7	-2.085	0.535
H8	-1.500	2.202
H9	2.085	-0.535
H10	1.500	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5154	1.7209	2.8320	1.3372	2.4010	2.0356	2.0406	2.5045	3.3446
C2	1.5154		2.8320	1.7209	2.4010	1.3372	2.5045	3.3446	2.0356	2.0406
S3	1.7209	2.8320		4.4348	2.7004	2.9910	3.6259	2.8508	2.4402	3.9885
S4	2.8320	1.7209	4.4348		2.9910	2.7004	2.4402	3.9885	3.6259	2.8508
N5	1.3372	2.4010	2.7004	2.9910		3.5791	1.0202	1.0097	3.8252	4.4258
N6	2.4010	1.3372	2.9910	2.7004	3.5791		3.8252	4.4258	1.0202	1.0097
H7	2.0356	2.5045	3.6259	2.4402	1.0202	3.8252		1.7671	4.3053	4.5108
H8	2.0406	3.3446	2.8508	3.9885	1.0097	4.4258	1.7671		4.5108	5.3296
H9	2.5045	2.0356	2.4402	3.6259	3.8252	1.0202	4.3053	4.5108		1.7671
H10	3.3446	2.0406	3.9885	2.8508	4.4258	1.0097	4.5108	5.3296	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	121.977	C1	C2	N6	114.492
C1	N5	H7	118.807	C1	N5	H8	120.151
C2	C1	S3	121.977	C2	C1	N5	114.492
C2	N6	H9	118.807	C2	N6	H10	120.151
S3	C1	N5	123.531	S4	C2	N6	123.531
H7	N5	H8	121.042	H9	N6	H10	121.042

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: TPSSh/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	-0.032
2	C	-0.032
3	S	-0.033
4	S	-0.033
5	N	-0.679
6	N	-0.679
7	H	0.375
8	H	0.369
9	H	0.375
10	H	0.369

	x	y	z
x	14.286	3.613	0.000
y	3.613	12.656	0.000
z	0.000	0.000	3.935

<r²>	263.823
(<r²>)^1/2	16.243

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)