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	hartrees
Energy at 0K	-1311.476606
Energy at 298.15K	-1311.481825
Nuclear repulsion energy	426.847317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3015	5.96
2	A	3137	3003	1.70
3	A	3085	2953	15.97
4	A	3085	2952	8.40
5	A	1474	1411	0.84
6	A	1463	1400	8.45
7	A	1316	1259	14.37
8	A	1279	1224	2.01
9	A	1183	1133	27.95
10	A	1137	1088	262.78
11	A	1127	1079	0.63
12	A	1010	967	3.05
13	A	961	920	6.71
14	A	896	858	41.84
15	A	845	808	38.08
16	A	701	671	0.70
17	A	701	671	2.68
18	A	513	491	7.51
19	A	481	460	1.52
20	A	452	433	0.59
21	A	386	369	1.62
22	A	241	231	0.00
23	A	230	220	1.48
24	A	110	105	1.11

Atom	x (Å)	y (Å)	z (Å)
H1	2.662	-1.315	-0.101
H2	2.662	1.315	0.101
S3	-2.299	0.000	0.000
C4	-0.673	-0.000	0.000
S5	0.283	1.454	0.087
S6	0.283	-1.454	-0.087
H7	1.980	0.640	-1.389
C8	1.873	0.689	-0.308
H9	1.980	-0.640	1.389
C10	1.873	-0.689	0.308

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6378	5.1332	3.5860	3.6549	2.3825	2.4382	2.1634	1.7729	1.0873
H2	2.6378		5.1332	3.5860	2.3825	3.6549	1.7729	1.0873	2.4382	2.1634
S3	5.1332	5.1332		1.6262	2.9648	2.9648	4.5442	4.2398	4.5442	4.2398
C4	3.5860	3.5860	1.6262		1.7422	1.7422	3.0622	2.6553	3.0622	2.6553
S5	3.6549	2.3825	2.9648	1.7422		2.9127	2.3919	1.8079	2.9927	2.6770
S6	2.3825	3.6549	2.9648	1.7422	2.9127		2.9927	2.6770	2.3919	1.8079
H7	2.4382	1.7729	4.5442	3.0622	2.3919	2.9927		1.0873	3.0590	2.1584
C8	2.1634	1.0873	4.2398	2.6553	1.8079	2.6770	1.0873		2.1584	1.5094
H9	1.7729	2.4382	4.5442	3.0622	2.9927	2.3919	3.0590	2.1584		1.0873
C10	1.0873	2.1634	4.2398	2.6553	2.6770	1.8079	2.1584	1.5094	1.0873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.164	H1	C10	C8	111.818
H1	C10	H9	109.224	H2	C8	S5	108.164
H2	C8	H7	109.224	H2	C8	C10	111.818
S3	C4	S5	123.289	S3	C4	S6	123.289
C4	S5	C8	96.810	C4	S6	C10	96.810
S5	C4	S6	113.423	S5	C8	H7	108.854
S5	C8	C10	107.263	S6	C10	C8	107.263
S6	C10	H9	108.854	H7	C8	C10	111.407
C8	C10	H9	111.407

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

using model chemistry: B1B95/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	0.138
2	H	0.138
3	S	-0.213
4	C	-0.040
5	S	0.070
6	S	0.070
7	H	0.155
8	C	-0.236
9	H	0.155
10	C	-0.236

	x	y	z
x	18.837	0.000	0.000
y	0.000	12.947	0.202
z	0.000	0.202	7.928

<r²>	271.932
(<r²>)^1/2	16.490

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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