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	hartrees
Energy at 0K	-1311.373075
Energy at 298.15K	-1311.378326
Nuclear repulsion energy	424.475604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3016	9.35
2	A	3146	3002	2.03
3	A	3094	2953	19.92
4	A	3091	2950	11.11
5	A	1496	1428	1.28
6	A	1481	1414	9.90
7	A	1344	1283	19.23
8	A	1307	1247	6.02
9	A	1201	1146	11.90
10	A	1153	1101	2.17
11	A	1130	1079	315.53
12	A	1018	972	3.18
13	A	982	937	8.36
14	A	896	855	19.42
15	A	848	809	69.19
16	A	702	670	0.67
17	A	695	663	3.85
18	A	506	483	9.81
19	A	493	470	2.83
20	A	460	439	1.89
21	A	395	377	1.67
22	A	255	243	0.33
23	A	237	226	1.83
24	A	109	104	1.41

Atom	x (Å)	y (Å)	z (Å)
H1	-2.673	1.317	-0.109
H2	-2.673	-1.317	0.109
S3	2.309	-0.000	-0.000
C4	0.678	0.000	0.000
S5	-0.284	-1.466	0.087
S6	-0.284	1.466	-0.087
H7	-1.994	-0.648	-1.391
C8	-1.882	-0.692	-0.307
H9	-1.994	0.648	1.391
C10	-1.882	0.692	0.307

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6433	5.1541	3.6020	3.6728	2.3938	2.4422	2.1681	1.7773	1.0909
H2	2.6433		5.1541	3.6020	2.3937	3.6728	1.7773	1.0909	2.4422	2.1681
S3	5.1541	5.1541		1.6309	2.9795	2.9795	4.5685	4.2585	4.5685	4.2585
C4	3.6020	3.6020	1.6309		1.7551	1.7551	3.0814	2.6693	3.0813	2.6693
S5	3.6728	2.3937	2.9795	1.7551		2.9363	2.4038	1.8186	3.0153	2.6937
S6	2.3938	3.6728	2.9795	1.7551	2.9363		3.0154	2.6937	2.4038	1.8187
H7	2.4422	1.7773	4.5685	3.0814	2.4038	3.0154		1.0906	3.0687	2.1656
C8	2.1681	1.0909	4.2585	2.6693	1.8186	2.6937	1.0906		2.1656	1.5136
H9	1.7773	2.4422	4.5685	3.0813	3.0153	2.4038	3.0687	2.1656		1.0907
C10	1.0909	2.1681	4.2585	2.6693	2.6937	1.8187	2.1656	1.5136	1.0907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.098	H1	C10	C8	111.672
H1	C10	H9	109.116	H2	C8	S5	108.098
H2	C8	H7	109.115	H2	C8	C10	111.672
S3	C4	S5	123.228	S3	C4	S6	123.229
C4	S5	C8	96.631	C4	S6	C10	96.630
S5	C4	S6	113.543	S5	C8	H7	108.844
S5	C8	C10	107.523	S6	C10	C8	107.523
S6	C10	H9	108.842	H7	C8	C10	111.483
C8	C10	H9	111.484

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

using model chemistry: mPW1PW91/6-311G*

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	0.277
2	H	0.277
3	S	-0.039
4	C	-0.483
5	S	0.317
6	S	0.317
7	H	0.286
8	C	-0.619
9	H	0.286
10	C	-0.619

<r²>	275.160
(<r²>)^1/2	16.588

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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