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	hartrees
Energy at 0K	-1304.749073
Energy at 298.15K	-1304.754158
Nuclear repulsion energy	413.838347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3065	0.57
2	A	3194	3049	0.02
3	A	3134	2992	4.07
4	A	3131	2989	2.53
5	A	1518	1449	3.26
6	A	1511	1443	21.20
7	A	1354	1292	13.89
8	A	1315	1255	4.61
9	A	1203	1148	0.06
10	A	1171	1118	0.64
11	A	1086	1037	266.65
12	A	1025	978	9.84
13	A	964	920	6.37
14	A	874	835	6.57
15	A	789	754	82.82
16	A	656	627	0.40
17	A	641	612	7.42
18	A	475	454	2.54
19	A	465	444	9.46
20	A	449	428	1.62
21	A	379	362	0.38
22	A	255	243	0.25
23	A	230	220	2.01
24	A	100	96	1.78

Atom	x (Å)	y (Å)	z (Å)
H1	-2.725	-1.323	0.059
H2	-2.725	1.323	-0.059
S3	2.362	-0.000	0.000
C4	0.700	-0.000	-0.000
S5	-0.291	1.514	-0.088
S6	-0.291	-1.514	0.088
H7	-2.001	0.604	1.419
C8	-1.934	0.681	0.333
H9	-2.001	-0.604	-1.419
C10	-1.934	-0.681	-0.333

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6493	5.2569	3.6724	3.7413	2.4415	2.4681	2.1726	1.7956	1.0915
H2	2.6493		5.2569	3.6724	2.4415	3.7413	1.7956	1.0915	2.4680	2.1726
S3	5.2569	5.2569		1.6620	3.0563	3.0563	4.6278	4.3625	4.6278	4.3625
C4	3.6724	3.6724	1.6620		1.8121	1.8121	3.1105	2.7411	3.1105	2.7411
S5	3.7413	2.4415	3.0563	1.8121		3.0337	2.4543	1.8895	3.0303	2.7530
S6	2.4415	3.7413	3.0563	1.8121	3.0337		3.0303	2.7530	2.4543	1.8895
H7	2.4681	1.7956	4.6278	3.1105	2.4543	3.0303		1.0906	3.0847	2.1743
C8	2.1726	1.0915	4.3625	2.7411	1.8895	2.7530	1.0906		2.1743	1.5168
H9	1.7956	2.4680	4.6278	3.1105	3.0303	2.4543	3.0847	2.1743		1.0906
C10	1.0915	2.1726	4.3625	2.7411	2.7530	1.8895	2.1743	1.5168	1.0906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	106.905	H1	C10	C8	111.767
H1	C10	H9	110.739	H2	C8	S5	106.905
H2	C8	H7	110.739	H2	C8	C10	111.765
S3	C4	S5	123.166	S3	C4	S6	123.167
C4	S5	C8	95.530	C4	S6	C10	95.530
S5	C4	S6	113.667	S5	C8	H7	107.863
S5	C8	C10	107.340	S6	C10	C8	107.340
S6	C10	H9	107.862	H7	C8	C10	111.958
C8	C10	H9	111.957

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

using model chemistry: mPW1PW91/3-21G

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	0.291
2	H	0.291
3	S	0.191
4	C	-0.977
5	S	0.517
6	S	0.517
7	H	0.293
8	C	-0.708
9	H	0.293
10	C	-0.708

<r²>	287.584
(<r²>)^1/2	16.958

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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