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	hartrees
Energy at 0K	-1311.340535
Energy at 298.15K	-1311.345739
Nuclear repulsion energy	423.068035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3031	4.08
2	A	3150	3019	0.80
3	A	3091	2962	15.65
4	A	3087	2959	8.41
5	A	1455	1395	1.32
6	A	1439	1379	8.02
7	A	1308	1253	16.49
8	A	1265	1212	1.69
9	A	1183	1134	34.39
10	A	1140	1093	244.77
11	A	1119	1072	0.84
12	A	1014	972	3.21
13	A	953	914	5.24
14	A	891	854	41.58
15	A	839	804	43.22
16	A	699	670	1.03
17	A	693	664	3.13
18	A	506	485	8.06
19	A	481	461	1.34
20	A	455	436	1.01
21	A	391	374	1.51
22	A	248	237	0.05
23	A	229	219	1.49
24	A	109	105	1.10

Atom	x (Å)	y (Å)	z (Å)
H1	2.682	1.324	0.123
H2	2.682	-1.324	-0.123
S3	-2.317	-0.000	0.000
C4	-0.679	0.000	0.000
S5	0.285	-1.470	-0.086
S6	0.285	1.470	0.086
H7	2.004	-0.659	1.395
C8	1.888	-0.695	0.303
H9	2.004	0.659	-1.395
C10	1.888	0.695	-0.303

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6590	5.1728	3.6151	3.6877	2.4023	2.4518	2.1769	1.7908	1.0990
H2	2.6590		5.1728	3.6151	2.4023	3.6878	1.7907	1.0990	2.4518	2.1770
S3	5.1728	5.1728		1.6373	2.9896	2.9896	4.5882	4.2724	4.5882	4.2724
C4	3.6151	3.6151	1.6373		1.7605	1.7605	3.0956	2.6769	3.0957	2.6769
S5	3.6877	2.4023	2.9896	1.7605		2.9459	2.4101	1.8227	3.0341	2.7029
S6	2.4023	3.6878	2.9896	1.7605	2.9459		3.0342	2.7030	2.4101	1.8227
H7	2.4518	1.7907	4.5882	3.0956	2.4101	3.0342		1.0992	3.0864	2.1751
C8	2.1769	1.0990	4.2724	2.6769	1.8227	2.7030	1.0992		2.1751	1.5162
H9	1.7908	2.4518	4.5882	3.0957	3.0341	2.4101	3.0864	2.1751		1.0993
C10	1.0990	2.1770	4.2724	2.6769	2.7029	1.8227	2.1751	1.5162	1.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.041	H1	C10	C8	111.702
H1	C10	H9	109.100	H2	C8	S5	108.040
H2	C8	H7	109.098	H2	C8	C10	111.704
S3	C4	S5	123.210	S3	C4	S6	123.212
C4	S5	C8	96.659	C4	S6	C10	96.660
S5	C4	S6	113.579	S5	C8	H7	108.597
S5	C8	C10	107.745	S6	C10	C8	107.748
S6	C10	H9	108.593	H7	C8	C10	111.541
C8	C10	H9	111.540

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.091
2	H	0.091
3	S	-0.114
4	C	-0.267
5	S	0.151
6	S	0.151
7	H	0.102
8	C	-0.155
9	H	0.102
10	C	-0.155

<r²>	276.091
(<r²>)^1/2	16.616

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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