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	hartrees
Energy at 0K	-1308.602038
Energy at 298.15K	-1308.607542
HF Energy	-1308.602038
Nuclear repulsion energy	425.863789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	2958	10.51
2	A	3253	2943	2.73
3	A	3212	2906	28.85
4	A	3206	2900	9.64
5	A	1613	1459	0.05
6	A	1597	1445	6.66
7	A	1440	1302	19.64
8	A	1412	1277	1.62
9	A	1291	1168	8.16
10	A	1224	1107	0.11
11	A	1180	1067	427.90
12	A	1062	960	1.79
13	A	1052	952	26.40
14	A	973	880	26.36
15	A	910	823	43.31
16	A	750	678	0.50
17	A	737	667	6.74
18	A	537	486	8.41
19	A	528	477	1.54
20	A	499	451	0.26
21	A	411	372	5.50
22	A	271	245	0.02
23	A	236	214	2.20
24	A	115	104	1.43

Atom	x (Å)	y (Å)	z (Å)
H1	-2.654	-1.315	0.158
H2	-2.654	1.315	-0.160
S3	2.299	-0.000	-0.000
C4	0.679	0.000	0.000
S5	-0.277	1.459	-0.083
S6	-0.277	-1.459	0.083
H7	-2.027	0.685	1.358
C8	-1.885	0.702	0.288
H9	-2.026	-0.685	-1.359
C10	-1.885	-0.702	-0.289

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6494	5.1276	3.5866	3.6609	2.3823	2.4156	2.1629	1.7593	1.0804
H2	2.6494		5.1276	3.5866	2.3823	3.6608	1.7593	1.0804	2.4156	2.1629
S3	5.1276	5.1276		1.6206	2.9622	2.9622	4.5858	4.2529	4.5849	4.2526
C4	3.5866	3.5866	1.6206		1.7461	1.7461	3.1038	2.6740	3.1033	2.6738
S5	3.6609	2.3823	2.9622	1.7461		2.9221	2.3947	1.8151	3.0467	2.7012
S6	2.3823	3.6608	2.9622	1.7461	2.9221		3.0465	2.7011	2.3947	1.8151
H7	2.4156	1.7593	4.5858	3.1038	2.3947	3.0465		1.0798	3.0436	2.1582
C8	2.1629	1.0804	4.2529	2.6740	1.8151	2.7011	1.0798		2.1583	1.5183
H9	1.7593	2.4156	4.5849	3.1033	3.0467	2.3947	3.0436	2.1583		1.0798
C10	1.0804	2.1629	4.2526	2.6738	2.7012	1.8151	2.1582	1.5183	1.0798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.022	H1	C10	C8	111.559
H1	C10	H9	109.056	H2	C8	S5	108.023
H2	C8	H7	109.055	H2	C8	C10	111.557
S3	C4	S5	123.205	S3	C4	S6	123.203
C4	S5	C8	97.309	C4	S6	C10	97.305
S5	C4	S6	113.592	S5	C8	H7	108.967
S5	C8	C10	107.928	S6	C10	C8	107.923
S6	C10	H9	108.971	H7	C8	C10	111.219
C8	C10	H9	111.220

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

using model chemistry: HF/daug-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	0.565
2	H	0.565
3	S	-0.623
4	C	0.017
5	S	-0.198
6	S	-0.198
7	H	0.633
8	C	-0.697
9	H	0.633
10	C	-0.697

	x	y	z	Total
	-5.520	-0.000	-0.001	5.520
CHELPG
AIM
ESP

	x	y	z
x	19.078	-0.000	-0.000
y	-0.000	13.466	-0.130
z	-0.000	-0.130	9.639

<r²>	274.198
(<r²>)^1/2	16.559

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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