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	hartrees
Energy at 0K	-1311.199290
Energy at 298.15K	-1311.204495
Nuclear repulsion energy	423.546414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3022	9.85
2	A	3125	3009	1.96
3	A	3074	2959	20.24
4	A	3072	2957	11.50
5	A	1488	1432	1.15
6	A	1474	1419	9.74
7	A	1335	1285	19.54
8	A	1298	1249	5.99
9	A	1191	1147	10.20
10	A	1145	1103	2.18
11	A	1117	1075	308.39
12	A	1009	971	2.90
13	A	975	939	8.57
14	A	886	853	14.90
15	A	837	805	74.23
16	A	693	667	0.69
17	A	684	659	3.67
18	A	499	481	10.01
19	A	488	470	2.93
20	A	456	439	2.07
21	A	392	378	1.50
22	A	252	243	0.37
23	A	235	226	1.78
24	A	108	104	1.38

Atom	x (Å)	y (Å)	z (Å)
H1	2.679	1.319	0.112
H2	2.679	-1.319	-0.111
S3	-2.314	0.000	0.000
C4	-0.680	0.000	0.000
S5	0.284	-1.469	-0.087
S6	0.284	1.469	0.086
H7	2.000	-0.651	1.392
C8	1.887	-0.693	0.307
H9	2.001	0.651	-1.392
C10	1.887	0.693	-0.307

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6470	5.1652	3.6103	3.6801	2.3994	2.4455	2.1712	1.7795	1.0924
H2	2.6470		5.1653	3.6104	2.3994	3.6802	1.7794	1.0924	2.4456	2.1712
S3	5.1652	5.1653		1.6338	2.9858	2.9859	4.5797	4.2685	4.5801	4.2686
C4	3.6103	3.6104	1.6338		1.7592	1.7592	3.0897	2.6765	3.0900	2.6765
S5	3.6801	2.3994	2.9858	1.7592		2.9425	2.4084	1.8231	3.0237	2.7001
S6	2.3994	3.6802	2.9859	1.7592	2.9425		3.0236	2.7001	2.4084	1.8232
H7	2.4455	1.7794	4.5797	3.0897	2.4084	3.0236		1.0922	3.0735	2.1692
C8	2.1712	1.0924	4.2685	2.6765	1.8231	2.7001	1.0922		2.1693	1.5162
H9	1.7795	2.4456	4.5801	3.0900	3.0237	2.4084	3.0735	2.1693		1.0922
C10	1.0924	2.1712	4.2686	2.6765	2.7001	1.8232	2.1692	1.5162	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.136	H1	C10	C8	111.646
H1	C10	H9	109.084	H2	C8	S5	108.137
H2	C8	H7	109.083	H2	C8	C10	111.649
S3	C4	S5	123.244	S3	C4	S6	123.246
C4	S5	C8	96.669	C4	S6	C10	96.672
S5	C4	S6	113.510	S5	C8	H7	108.803
S5	C8	C10	107.561	S6	C10	C8	107.561
S6	C10	H9	108.804	H7	C8	C10	111.502
C8	C10	H9	111.505

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

using model chemistry: B3PW91/6-311G*

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	0.275
2	H	0.275
3	S	-0.038
4	C	-0.483
5	S	0.316
6	S	0.316
7	H	0.284
8	C	-0.614
9	H	0.284
10	C	-0.614

	x	y	z	Total
	5.278	-0.000	0.000	5.278
CHELPG
AIM
ESP

<r²>	276.219
(<r²>)^1/2	16.620

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

using model chemistry: B3PW91/6-311G*

States and conformations

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