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	hartrees
Energy at 0K	-1308.601690
Energy at 298.15K	-1308.607221
Nuclear repulsion energy	425.858970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2977	10.45
2	A	3253	2962	2.78
3	A	3212	2924	28.79
4	A	3206	2919	9.63
5	A	1613	1468	0.05
6	A	1597	1454	6.65
7	A	1440	1311	19.65
8	A	1412	1285	1.61
9	A	1291	1175	8.11
10	A	1224	1114	0.11
11	A	1179	1074	427.56
12	A	1061	966	1.96
13	A	1052	958	26.46
14	A	973	886	26.57
15	A	910	829	43.19
16	A	750	683	0.50
17	A	737	671	6.75
18	A	537	489	8.37
19	A	528	480	1.56
20	A	499	454	0.27
21	A	411	374	5.53
22	A	271	246	0.02
23	A	237	215	2.21
24	A	114	104	1.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.654	1.315	-0.159
H2	-2.654	-1.315	0.159
S3	2.299	-0.000	0.000
C4	0.678	-0.000	-0.000
S5	-0.277	-1.459	0.083
S6	-0.277	1.459	-0.083
H7	-2.026	-0.686	-1.359
C8	-1.885	-0.702	-0.288
H9	-2.026	0.686	1.359
C10	-1.885	0.702	0.288

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6498	5.1272	3.5859	3.6609	2.3820	2.4159	2.1630	1.7594	1.0804
H2	2.6498		5.1273	3.5860	2.3820	3.6609	1.7594	1.0804	2.4159	2.1630
S3	5.1272	5.1273		1.6209	2.9621	2.9621	4.5853	4.2526	4.5852	4.2526
C4	3.5859	3.5860	1.6209		1.7460	1.7460	3.1031	2.6734	3.1034	2.6735
S5	3.6609	2.3820	2.9621	1.7460		2.9224	2.3946	1.8151	3.0470	2.7014
S6	2.3820	3.6609	2.9621	1.7460	2.9224		3.0470	2.7014	2.3946	1.8151
H7	2.4159	1.7594	4.5853	3.1031	2.3946	3.0470		1.0798	3.0440	2.1586
C8	2.1630	1.0804	4.2526	2.6734	1.8151	2.7014	1.0798		2.1586	1.5185
H9	1.7594	2.4159	4.5852	3.1034	3.0470	2.3946	3.0440	2.1586		1.0798
C10	1.0804	2.1630	4.2526	2.6735	2.7014	1.8151	2.1586	1.5185	1.0798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.006	H1	C10	C8	111.555
H1	C10	H9	109.067	H2	C8	S5	108.006
H2	C8	H7	109.068	H2	C8	C10	111.556
S3	C4	S5	123.189	S3	C4	S6	123.188
C4	S5	C8	97.289	C4	S6	C10	97.291
S5	C4	S6	113.623	S5	C8	H7	108.960
S5	C8	C10	107.928	S6	C10	C8	107.930
S6	C10	H9	108.961	H7	C8	C10	111.231
C8	C10	H9	111.231

All results from a given calculation for C₃H₄S₃ (1,3-Dithiolane-2-thione)

using model chemistry: HF/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	H	0.292
2	H	0.292
3	S	-0.426
4	C	0.388
5	S	-0.155
6	S	-0.155
7	H	0.277
8	C	-0.396
9	H	0.277
10	C	-0.396

	x	y	z
x	19.065	-0.000	0.000
y	-0.000	13.435	-0.129
z	0.000	-0.129	9.615

<r²>	274.201
(<r²>)^1/2	16.559

All results from a given calculation for C3H4S3 (1,3-Dithiolane-2-thione)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄S₃ (1,3-Dithiolane-2-thione)