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	hartrees
Energy at 0K	-1310.683038
Energy at 298.15K	-1310.688250
HF Energy	-1310.424824
Nuclear repulsion energy	421.976479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3018	6.47
2	A	3167	3006	1.49
3	A	3115	2957	15.41
4	A	3113	2955	7.72
5	A	1528	1450	0.05
6	A	1515	1438	6.81
7	A	1359	1290	23.49
8	A	1324	1257	3.23
9	A	1207	1145	4.06
10	A	1160	1101	1.14
11	A	1116	1059	263.83
12	A	1016	964	2.86
13	A	1000	949	10.80
14	A	902	856	9.11
15	A	843	800	76.55
16	A	704	668	0.48
17	A	692	657	3.99
18	A	497	471	9.42
19	A	490	465	1.93
20	A	460	436	0.67
21	A	393	373	1.06
22	A	255	242	0.09
23	A	235	223	1.71
24	A	108	103	1.31

Atom	x (Å)	y (Å)	z (Å)
H1	2.727	1.296	0.042
H2	2.727	-1.297	-0.035
S3	-2.327	-0.000	0.001
C4	-0.657	0.000	-0.000
S5	0.284	-1.461	-0.093
S6	0.284	1.461	0.090
H7	1.962	-0.605	1.412
C8	1.892	-0.691	0.324
H9	1.967	0.604	-1.408
C10	1.893	0.691	-0.321

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.5943	5.2176	3.6240	3.6860	2.4492	2.4652	2.1743	1.7778	1.0927
H2	2.5943		5.2182	3.6247	2.4497	3.6867	1.7776	1.0928	2.4652	2.1749
S3	5.2176	5.2182		1.6698	2.9931	2.9929	4.5549	4.2872	4.5593	4.2879
C4	3.6240	3.6247	1.6698		1.7401	1.7397	3.0362	2.6610	3.0383	2.6610
S5	3.6860	2.4497	2.9931	1.7401		2.9271	2.4109	1.8307	2.9705	2.6961
S6	2.4492	3.6867	2.9929	1.7397	2.9271		2.9714	2.6967	2.4107	1.8302
H7	2.4652	1.7776	4.5549	3.0362	2.4109	2.9714		1.0933	3.0685	2.1648
C8	2.1743	1.0928	4.2872	2.6610	1.8307	2.6967	1.0933		2.1646	1.5254
H9	1.7778	2.4652	4.5593	3.0383	2.9705	2.4107	3.0685	2.1646		1.0936
C10	1.0927	2.1749	4.2879	2.6610	2.6961	1.8302	2.1648	1.5254	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	111.330	H1	C10	C8	111.221
H1	C10	H9	108.813	H2	C8	S5	111.325
H2	C8	H7	108.809	H2	C8	C10	111.264
S3	C4	S5	122.729	S3	C4	S6	122.746
C4	S5	C8	96.318	C4	S6	C10	96.353
S5	C4	S6	114.525	S5	C8	H7	108.427
S5	C8	C10	106.546	S6	C10	C8	106.604
S6	C10	H9	108.437	H7	C8	C10	110.426
C8	C10	H9	110.394

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

using model chemistry: B2PLYP/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	0.211
2	H	0.211
3	S	-0.109
4	C	-0.358
5	S	0.280
6	S	0.280
7	H	0.216
8	C	-0.474
9	H	0.216
10	C	-0.474

	x	y	z
x	17.658	0.000	0.000
y	0.000	11.622	-0.226
z	0.000	-0.226	6.919

<r²>	277.992
(<r²>)^1/2	16.673

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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