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	hartrees
Energy at 0K	-984.076138
Energy at 298.15K	-984.082094
HF Energy	-984.076138
Nuclear repulsion energy	336.642402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3585	3545	0.00
2	A_g	3314	3277	0.00
3	A_g	1560	1542	0.00
4	A_g	1379	1364	0.00
5	A_g	1274	1259	0.00
6	A_g	908	898	0.00
7	A_g	665	657	0.00
8	A_g	398	394	0.00
9	A_g	323	319	0.00
10	A_u	669	661	13.13
11	A_u	496	491	173.62
12	A_u	377	373	62.80
13	A_u	56	56	5.60
14	B_g	705	697	0.00
15	B_g	654	646	0.00
16	B_g	472	467	0.00
17	B_u	3588	3547	180.49
18	B_u	3321	3284	242.38
19	B_u	1521	1504	461.59
20	B_u	1382	1367	228.64
21	B_u	1194	1180	104.70
22	B_u	847	837	38.90
23	B_u	434	429	1.23
24	B_u	274	271	28.53

Atom	x (Å)	y (Å)
C1	-0.049	0.763
C2	0.049	-0.763
S3	1.306	1.740
S4	-1.306	-1.740
N5	-1.306	1.210
N6	1.306	-1.210
H7	-2.053	0.506
H8	-1.493	2.205
H9	2.053	-0.506
H10	1.493	-2.205

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5291	1.6707	2.8003	1.3338	2.3936	2.0203	2.0405	2.4561	3.3449
C2	1.5291		2.8003	1.6707	2.3936	1.3338	2.4561	3.3449	2.0203	2.0405
S3	1.6707	2.8003		4.3507	2.6654	2.9494	3.5788	2.8375	2.3667	3.9491
S4	2.8003	1.6707	4.3507		2.9494	2.6654	2.3667	3.9491	3.5788	2.8375
N5	1.3338	2.3936	2.6654	2.9494		3.5607	1.0264	1.0127	3.7724	4.4155
N6	2.3936	1.3338	2.9494	2.6654	3.5607		3.7724	4.4155	1.0264	1.0127
H7	2.0203	2.4561	3.5788	2.3667	1.0264	3.7724		1.7890	4.2296	4.4640
H8	2.0405	3.3449	2.8375	3.9491	1.0127	4.4155	1.7890		4.4640	5.3259
H9	2.4561	2.0203	2.3667	3.5788	3.7724	1.0264	4.2296	4.4640		1.7890
H10	3.3449	2.0405	3.9491	2.8375	4.4155	1.0127	4.4640	5.3259	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.065	C1	C2	N6	113.280
C1	N5	H7	117.144	C1	N5	H8	120.205
C2	C1	S3	122.065	C2	C1	N5	113.280
C2	N6	H9	117.144	C2	N6	H10	120.205
S3	C1	N5	124.655	S4	C2	N6	124.655
H7	N5	H8	122.651	H9	N6	H10	122.651

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/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	0.384
2	C	0.384
3	S	-0.382
4	S	-0.382
5	N	-0.174
6	N	-0.174
7	H	0.122
8	H	0.050
9	H	0.122
10	H	0.050

	x	y	z
x	17.034	2.674	0.000
y	2.674	16.454	0.000
z	0.000	0.000	8.718

<r²>	257.211
(<r²>)^1/2	16.038

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)