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	hartrees
Energy at 0K	-1311.186220
Energy at 298.15K	-1311.191119
Nuclear repulsion energy	416.214019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3040	9.94
2	A	3049	3026	1.74
3	A	3000	2977	19.25
4	A	2999	2976	9.16
5	A	1454	1442	0.00
6	A	1442	1431	4.76
7	A	1284	1274	23.46
8	A	1245	1236	1.92
9	A	1139	1131	4.71
10	A	1095	1087	0.84
11	A	1046	1038	248.09
12	A	957	950	1.36
13	A	939	932	10.25
14	A	842	835	3.54
15	A	763	757	80.58
16	A	640	635	0.51
17	A	624	619	3.57
18	A	458	455	1.95
19	A	458	454	8.94
20	A	435	431	0.87
21	A	372	369	0.68
22	A	234	233	0.28
23	A	216	215	1.42
24	A	104	104	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	2.717	1.333	0.138
H2	2.717	-1.333	-0.138
S3	-2.354	0.000	0.000
C4	-0.699	0.000	0.000
S5	0.288	-1.496	-0.085
S6	0.288	1.496	0.085
H7	2.051	-0.679	1.394
C8	1.926	-0.706	0.302
H9	2.051	0.679	-1.394
C10	1.926	0.706	-0.302

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6795	5.2446	3.6688	3.7351	2.4352	2.4630	2.1924	1.7941	1.1004
H2	2.6795		5.2445	3.6688	2.4352	3.7351	1.7941	1.1004	2.4631	2.1924
S3	5.2446	5.2445		1.6551	3.0367	3.0367	4.6697	4.3484	4.6698	4.3485
C4	3.6688	3.6688	1.6551		1.7938	1.7938	3.1567	2.7349	3.1568	2.7350
S5	3.7351	2.4352	3.0367	1.7938		2.9967	2.4427	1.8601	3.0906	2.7531
S6	2.4352	3.7351	3.0367	1.7938	2.9967		3.0906	2.7531	2.4427	1.8601
H7	2.4630	1.7941	4.6697	3.1567	2.4427	3.0906		1.0999	3.1013	2.1928
C8	2.1924	1.1004	4.3484	2.7349	1.8601	2.7531	1.0999		2.1929	1.5351
H9	1.7941	2.4631	4.6698	3.1568	3.0906	2.4427	3.1013	2.1929		1.1000
C10	1.1004	2.1924	4.3485	2.7350	2.7531	1.8601	2.1928	1.5351	1.1000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	107.918	H1	C10	C8	111.511
H1	C10	H9	109.243	H2	C8	S5	107.919
H2	C8	H7	109.242	H2	C8	C10	111.511
S3	C4	S5	123.353	S3	C4	S6	123.354
C4	S5	C8	96.906	C4	S6	C10	96.907
S5	C4	S6	113.293	S5	C8	H7	108.481
S5	C8	C10	107.985	S6	C10	C8	107.985
S6	C10	H9	108.480	H7	C8	C10	111.580
C8	C10	H9	111.581

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.143
2	H	0.143
3	S	-0.104
4	C	-0.327
5	S	0.243
6	S	0.243
7	H	0.153
8	C	-0.324
9	H	0.153
10	C	-0.324

<r²>	284.584
(<r²>)^1/2	16.870

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

using model chemistry: BLYP/6-31G**

States and conformations

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