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	hartrees
Energy at 0K	-1311.291432
Energy at 298.15K	-1311.296559
Nuclear repulsion energy	420.642398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3014	7.85
2	A	3133	3001	1.99
3	A	3084	2955	17.64
4	A	3083	2953	8.83
5	A	1510	1447	0.06
6	A	1497	1435	6.37
7	A	1338	1282	22.97
8	A	1304	1249	2.58
9	A	1191	1141	4.88
10	A	1143	1095	0.96
11	A	1099	1053	278.61
12	A	999	957	1.12
13	A	982	941	12.11
14	A	884	847	7.92
15	A	824	789	78.05
16	A	684	656	0.57
17	A	670	641	4.05
18	A	489	468	8.65
19	A	483	462	1.79
20	A	455	436	0.68
21	A	388	371	1.33
22	A	248	238	0.10
23	A	227	217	1.63
24	A	109	105	1.21

Atom	x (Å)	y (Å)	z (Å)
H1	-2.693	1.322	-0.135
H2	-2.693	-1.322	0.135
S3	2.328	-0.000	0.000
C4	0.687	-0.000	-0.000
S5	-0.284	-1.480	0.085
S6	-0.284	1.480	-0.085
H7	-2.032	-0.671	-1.386
C8	-1.903	-0.702	-0.300
H9	-2.032	0.671	1.386
C10	-1.903	0.702	0.300

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6579	5.1936	3.6316	3.7015	2.4143	2.4437	2.1785	1.7816	1.0941
H2	2.6579		5.1936	3.6316	2.4143	3.7015	1.7816	1.0941	2.4437	2.1785
S3	5.1936	5.1936		1.6410	3.0035	3.0034	4.6238	4.2997	4.6237	4.2997
C4	3.6316	3.6316	1.6410		1.7721	1.7721	3.1245	2.7005	3.1245	2.7005
S5	3.7015	2.4143	3.0035	1.7721		2.9647	2.4233	1.8373	3.0614	2.7254
S6	2.4143	3.7015	3.0034	1.7721	2.9647		3.0614	2.7254	2.4233	1.8373
H7	2.4437	1.7816	4.6238	3.1245	2.4233	3.0614		1.0939	3.0790	2.1774
C8	2.1785	1.0941	4.2997	2.7005	1.8373	2.7254	1.0939		2.1774	1.5262
H9	1.7816	2.4437	4.6237	3.1245	3.0614	2.4233	3.0790	2.1774		1.0939
C10	1.0941	2.1785	4.2997	2.7005	2.7254	1.8373	2.1774	1.5262	1.0939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.202	H1	C10	C8	111.423
H1	C10	H9	109.025	H2	C8	S5	108.202
H2	C8	H7	109.025	H2	C8	C10	111.422
S3	C4	S5	123.229	S3	C4	S6	123.229
C4	S5	C8	96.846	C4	S6	C10	96.846
S5	C4	S6	113.542	S5	C8	H7	108.868
S5	C8	C10	107.892	S6	C10	C8	107.892
S6	C10	H9	108.868	H7	C8	C10	111.344
C8	C10	H9	111.343

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.199
2	H	0.199
3	S	-0.105
4	C	-0.345
5	S	0.265
6	S	0.265
7	H	0.206
8	C	-0.444
9	H	0.206
10	C	-0.444

	x	y	z
x	17.758	0.000	0.000
y	0.000	11.760	-0.222
z	0.000	-0.222	6.961

<r²>	279.316
(<r²>)^1/2	16.713

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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