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	hartrees
Energy at 0K	-1310.653257
Energy at 298.15K	-1310.658237
Nuclear repulsion energy	419.255532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3044	5.44
2	A	3049	3031	1.04
3	A	2992	2974	15.75
4	A	2990	2972	9.56
5	A	1394	1386	1.17
6	A	1380	1372	7.17
7	A	1252	1245	17.20
8	A	1206	1199	1.43
9	A	1128	1122	32.21
10	A	1090	1084	208.11
11	A	1072	1066	0.91
12	A	977	971	3.52
13	A	912	907	3.85
14	A	839	834	24.35
15	A	795	790	56.10
16	A	660	657	0.94
17	A	654	650	2.25
18	A	478	475	7.37
19	A	456	454	1.44
20	A	433	431	1.39
21	A	375	373	0.78
22	A	232	231	0.12
23	A	222	221	1.30
24	A	106	106	0.96

Atom	x (Å)	y (Å)	z (Å)
H1	-2.708	-1.334	0.117
H2	-2.708	1.334	-0.117
S3	2.339	-0.000	0.000
C4	0.688	-0.000	-0.000
S5	-0.289	1.483	-0.087
S6	-0.289	-1.483	0.087
H7	-2.016	0.658	1.410
C8	-1.905	0.698	0.307
H9	-2.016	-0.658	-1.410
C10	-1.905	-0.698	-0.307

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6780	5.2219	3.6509	3.7188	2.4238	2.4734	2.1926	1.8078	1.1087
H2	2.6780		5.2219	3.6509	2.4238	3.7188	1.8078	1.1087	2.4734	2.1926
S3	5.2219	5.2219		1.6509	3.0193	3.0193	4.6247	4.3126	4.6249	4.3126
C4	3.6509	3.6509	1.6509		1.7786	1.7786	3.1201	2.7035	3.1199	2.7035
S5	3.7188	2.4238	3.0193	1.7786		2.9718	2.4299	1.8399	3.0525	2.7236
S6	2.4238	3.7188	3.0193	1.7786	2.9718		3.0525	2.7235	2.4299	1.8399
H7	2.4734	1.8078	4.6247	3.1201	2.4299	3.0525		1.1089	3.1120	2.1907
C8	2.1926	1.1087	4.3126	2.7035	1.8399	2.7235	1.1089		2.1907	1.5246
H9	1.8078	2.4734	4.6249	3.1199	3.0525	2.4299	3.1120	2.1907		1.1089
C10	1.1087	2.1926	4.3126	2.7035	2.7236	1.8399	2.1907	1.5246	1.1089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.988	H1	C10	C8	111.765
H1	C10	H9	109.216	H2	C8	S5	107.988
H2	C8	H7	109.216	H2	C8	C10	111.765
S3	C4	S5	123.339	S3	C4	S6	123.339
C4	S5	C8	96.671	C4	S6	C10	96.670
S5	C4	S6	113.322	S5	C8	H7	108.416
S5	C8	C10	107.723	S6	C10	C8	107.722
S6	C10	H9	108.416	H7	C8	C10	111.601
C8	C10	H9	111.601

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.078
2	H	0.078
3	S	-0.109
4	C	-0.262
5	S	0.149
6	S	0.149
7	H	0.090
8	C	-0.131
9	H	0.090
10	C	-0.131

	x	y	z
x	18.448	0.000	0.000
y	0.000	12.125	-0.219
z	0.000	-0.219	6.717

<r²>	280.528
(<r²>)^1/2	16.749

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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