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	hartrees
Energy at 0K	-1304.648880
Energy at 298.15K	-1304.653598
Nuclear repulsion energy	405.931191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	3086	4.37
2	A	3085	3068	0.02
3	A	3031	3015	8.05
4	A	3027	3010	3.66
5	A	1483	1475	0.66
6	A	1478	1470	12.26
7	A	1302	1294	18.65
8	A	1257	1250	2.92
9	A	1146	1140	0.21
10	A	1117	1111	0.74
11	A	1003	998	237.61
12	A	962	957	9.41
13	A	920	915	9.78
14	A	832	827	5.21
15	A	697	693	87.29
16	A	597	594	0.09
17	A	574	571	7.33
18	A	437	434	2.63
19	A	417	414	10.77
20	A	413	411	2.02
21	A	353	351	0.06
22	A	232	231	0.63
23	A	216	215	1.74
24	A	98	98	1.53

Atom	x (Å)	y (Å)	z (Å)
H1	2.768	1.341	0.068
H2	2.768	-1.341	-0.068
S3	-2.408	-0.000	0.000
C4	-0.726	0.000	-0.000
S5	0.297	-1.545	-0.088
S6	0.297	1.545	0.088
H7	2.046	-0.622	1.428
C8	1.980	-0.690	0.335
H9	2.046	0.621	-1.428
C10	1.980	0.690	-0.335

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6863	5.3475	3.7431	3.8026	2.4796	2.4945	2.1948	1.8103	1.0991
H2	2.6863		5.3475	3.7431	2.4796	3.8026	1.8103	1.0991	2.4945	2.1948
S3	5.3475	5.3475		1.6822	3.1161	3.1161	4.7188	4.4544	4.7188	4.4544
C4	3.7431	3.7431	1.6822		1.8545	1.8545	3.1797	2.8123	3.1797	2.8123
S5	3.8026	2.4796	3.1161	1.8545		3.0941	2.4923	1.9345	3.0899	2.8080
S6	2.4796	3.8026	3.1161	1.8545	3.0941		3.0899	2.8080	2.4923	1.9345
H7	2.4945	1.8103	4.7188	3.1797	2.4923	3.0899		1.0974	3.1145	2.1977
C8	2.1948	1.0991	4.4544	2.8123	1.9345	2.8080	1.0974		2.1977	1.5331
H9	1.8103	2.4945	4.7188	3.1797	3.0899	2.4923	3.1145	2.1977		1.0974
C10	1.0991	2.1948	4.4544	2.8123	2.8080	1.9345	2.1977	1.5331	1.0974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.360	H1	C10	C8	111.934
H1	C10	H9	111.006	H2	C8	S5	106.360
H2	C8	H7	111.005	H2	C8	C10	111.933
S3	C4	S5	123.467	S3	C4	S6	123.467
C4	S5	C8	95.817	C4	S6	C10	95.816
S5	C4	S6	113.066	S5	C8	H7	107.332
S5	C8	C10	107.588	S6	C10	C8	107.588
S6	C10	H9	107.332	H7	C8	C10	112.272
C8	C10	H9	112.271

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

using model chemistry: BLYP/3-21G

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	0.243
2	H	0.243
3	S	0.162
4	C	-0.848
5	S	0.434
6	S	0.434
7	H	0.248
8	C	-0.583
9	H	0.248
10	C	-0.583

<r²>	297.626
(<r²>)^1/2	17.252

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

using model chemistry: BLYP/3-21G

States and conformations

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