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	hartrees
Energy at 0K	-984.070903
Energy at 298.15K	-984.076848
HF Energy	-984.070903
Nuclear repulsion energy	336.669139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3590	3566	0.00
2	A_g	3312	3289	0.00
3	A_g	1561	1551	0.00
4	A_g	1382	1373	0.00
5	A_g	1276	1267	0.00
6	A_g	909	903	0.00
7	A_g	666	661	0.00
8	A_g	398	395	0.00
9	A_g	323	321	0.00
10	A_u	673	668	13.40
11	A_u	492	489	181.09
12	A_u	374	371	66.94
13	A_u	56	56	6.09
14	B_g	705	700	0.00
15	B_g	654	649	0.00
16	B_g	463	459	0.00
17	B_u	3593	3568	176.05
18	B_u	3319	3296	242.16
19	B_u	1520	1510	472.29
20	B_u	1388	1378	203.01
21	B_u	1196	1188	98.48
22	B_u	849	843	36.87
23	B_u	433	430	1.17
24	B_u	275	273	30.73

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	1.207
N6	1.306	-1.207
H7	-2.051	0.500
H8	-1.495	2.202
H9	2.051	-0.500
H10	1.495	-2.202

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5293	1.6713	2.8013	1.3331	2.3916	2.0186	2.0395	2.4508	3.3431
C2	1.5293		2.8013	1.6713	2.3916	1.3331	2.4508	3.3431	2.0186	2.0395
S3	1.6713	2.8013		4.3523	2.6665	2.9477	3.5789	2.8387	2.3610	3.9471
S4	2.8013	1.6713	4.3523		2.9477	2.6665	2.3610	3.9471	3.5789	2.8387
N5	1.3331	2.3916	2.6665	2.9477		3.5575	1.0267	1.0126	3.7663	4.4124
N6	2.3916	1.3331	2.9477	2.6665	3.5575		3.7663	4.4124	1.0267	1.0126
H7	2.0186	2.4508	3.5789	2.3610	1.0267	3.7663		1.7907	4.2217	4.4577
H8	2.0395	3.3431	2.8387	3.9471	1.0126	4.4124	1.7907		4.4577	5.3229
H9	2.4508	2.0186	2.3610	3.5789	3.7663	1.0267	4.2217	4.4577		1.7907
H10	3.3431	2.0395	3.9471	2.8387	4.4124	1.0126	4.4577	5.3229	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	122.085	C1	C2	N6	113.167
C1	N5	H7	117.009	C1	N5	H8	120.173
C2	C1	S3	122.085	C2	C1	N5	113.167
C2	N6	H9	117.009	C2	N6	H10	120.173
S3	C1	N5	124.748	S4	C2	N6	124.748
H7	N5	H8	122.818	H9	N6	H10	122.818

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: PBEPBE/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	0.071
2	C	0.071
3	S	-0.287
4	S	-0.287
5	N	-0.098
6	N	-0.098
7	H	0.155
8	H	0.159
9	H	0.155
10	H	0.159

	x	y	z
x	15.498	2.811	0.000
y	2.811	14.593	0.000
z	0.000	0.000	6.159

<r²>	256.821
(<r²>)^1/2	16.026

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)