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	hartrees
Energy at 0K	-146.990330
Energy at 298.15K	-146.995287
Nuclear repulsion energy	153.220539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3069	15.68
2	A	3176	3053	0.85
3	A	3110	2989	26.48
4	A	3104	2983	11.17
5	A	1491	1433	2.20
6	A	1482	1424	12.44
7	A	1333	1282	12.81
8	A	1312	1261	7.51
9	A	1189	1143	0.07
10	A	1142	1097	0.92
11	A	1048	1008	234.04
12	A	1023	983	8.17
13	A	977	939	13.23
14	A	873	839	7.63
15	A	761	731	88.02
16	A	645	620	1.04
17	A	621	597	5.14
18	A	466	448	2.46
19	A	455	437	8.96
20	A	441	424	2.57
21	A	376	362	0.41
22	A	256	246	0.58
23	A	210	202	1.99
24	A	95	92	1.98

Atom	x (Å)	y (Å)	z (Å)
H1	2.287	1.316	0.236
H2	2.287	-1.316	-0.235
S3	-2.838	-0.000	0.000
C4	-1.161	0.000	-0.000
S5	-0.159	-1.517	-0.200
S6	-0.159	1.517	0.200
H7	1.618	-0.778	1.337
C8	1.508	-0.723	0.252
H9	1.618	0.778	-1.337
C10	1.508	0.723	-0.252

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6745	5.2966	3.6981	3.7677	2.4540	2.4589	2.1836	1.7919	1.0936
H2	2.6745		5.2966	3.6981	2.4539	3.7677	1.7918	1.0936	2.4589	2.1836
S3	5.2966	5.2966		1.6771	3.0854	3.0854	4.7172	4.4128	4.7176	4.4130
C4	3.6981	3.6981	1.6771		1.8289	1.8289	3.1811	2.7765	3.1809	2.7765
S5	3.7677	2.4539	3.0854	1.8289		3.0595	2.4634	1.9001	3.1168	2.7923
S6	2.4540	3.7677	3.0854	1.8289	3.0595		3.1168	2.7923	2.4634	1.9001
H7	2.4589	1.7918	4.7172	3.1811	2.4634	3.1168		1.0926	3.0941	2.1888
C8	2.1836	1.0936	4.4128	2.7765	1.9001	2.7923	1.0926		2.1888	1.5319
H9	1.7919	2.4589	4.7176	3.1809	3.1168	2.4634	3.0941	2.1888		1.0926
C10	1.0936	2.1836	4.4130	2.7765	2.7923	1.9001	2.1888	1.5319	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.007	H1	C10	C8	111.447
H1	C10	H9	110.095	H2	C8	S5	107.007
H2	C8	H7	110.093	H2	C8	C10	111.447
S3	C4	S5	123.234	S3	C4	S6	123.236
C4	S5	C8	96.228	C4	S6	C10	96.227
S5	C4	S6	113.529	S5	C8	H7	107.729
S5	C8	C10	108.423	S6	C10	C8	108.422
S6	C10	H9	107.727	H7	C8	C10	111.932
C8	C10	H9	111.932

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

using model chemistry: B3LYP/LANL2DZ

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	0.260
2	H	0.260
3	S	0.042
4	C	-0.570
5	S	0.320
6	S	0.320
7	H	0.277
8	C	-0.593
9	H	0.277
10	C	-0.593

	x	y	z	Total
	5.336	-0.000	0.001	5.336
CHELPG
AIM
ESP

	x	y	z
x	18.587	0.003	0.001
y	0.003	11.060	0.839
z	0.001	0.839	5.230

<r²>	178.823
(<r²>)^1/2	13.372

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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