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	hartrees
Energy at 0K	-1311.220611
Energy at 298.15K	-1311.225614
HF Energy	-1311.220611
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3031	11.51
2	A	3079	3018	3.47
3	A	3026	2966	23.39
4	A	3024	2965	12.86
5	A	1478	1449	0.04
6	A	1465	1436	5.88
7	A	1310	1284	23.47
8	A	1271	1246	2.67
9	A	1162	1140	5.07
10	A	1120	1098	1.14
11	A	1074	1053	257.71
12	A	979	960	2.48
13	A	961	943	9.44
14	A	863	846	5.06
15	A	796	780	81.87
16	A	664	651	0.44
17	A	650	637	3.67
18	A	474	464	8.18
19	A	469	459	1.90
20	A	444	435	0.94
21	A	382	374	0.87
22	A	240	235	0.24
23	A	224	220	1.54
24	A	103	101	1.20

Atom	x (Å)	y (Å)	z (Å)
H1	-2.702	-1.323	0.116
H2	-2.702	1.323	-0.116
S3	2.333	-0.000	0.000
C4	0.688	-0.000	-0.000
S5	-0.287	1.482	-0.087
S6	-0.287	-1.482	0.087
H7	-2.019	0.655	1.399
C8	-1.903	0.699	0.307
H9	-2.019	-0.655	-1.399
C10	-1.903	-0.699	-0.307

	H1	H2	S3	C4	S5	S6	H7	C8	H9	C10
H1		2.6552	5.2078	3.6414	3.7072	2.4209	2.4542	2.1823	1.7909	1.0982
H2	2.6552		5.2078	3.6414	2.4209	3.7072	1.7909	1.0982	2.4542	2.1823
S3	5.2078	5.2078		1.6449	3.0118	3.0118	4.6180	4.3051	4.6182	4.3052
C4	3.6414	3.6414	1.6449		1.7767	1.7767	3.1170	2.7022	3.1167	2.7021
S5	3.7072	2.4209	3.0118	1.7767		2.9699	2.4268	1.8389	3.0481	2.7244
S6	2.4209	3.7072	3.0118	1.7767	2.9699		3.0480	2.7243	2.4268	1.8389
H7	2.4542	1.7909	4.6180	3.1170	2.4268	3.0480		1.0982	3.0890	2.1814
C8	2.1823	1.0982	4.3051	2.7022	1.8389	2.7243	1.0982		2.1814	1.5278
H9	1.7909	2.4542	4.6182	3.1167	3.0481	2.4268	3.0890	2.1814		1.0982
C10	1.0982	2.1823	4.3052	2.7021	2.7244	1.8389	2.1814	1.5278	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C10	S6	108.747	H1	C10	C8	111.411
H1	C10	H9	109.033	H2	C8	S5	108.769
H2	C8	H7	109.059	H2	C8	C10	111.391
S3	C4	S5	123.425	S3	C4	S6	123.414
C4	S5	C8	96.914	C4	S6	C10	97.100
S5	C4	S6	113.071	S5	C8	H7	108.943
S5	C8	C10	107.553	S6	C10	C8	107.662
S6	C10	H9	108.926	H7	C8	C10	111.061
C8	C10	H9	110.998

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

using model chemistry: B97D3/6-31G*

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	0.203
2	H	0.203
3	S	-0.100
4	C	-0.354
5	S	0.265
6	S	0.265
7	H	0.210
8	C	-0.452
9	H	0.210
10	C	-0.452

	x	y	z
x	18.037	-0.000	0.000
y	-0.000	12.109	-0.227
z	0.000	-0.227	7.033

<r²>	279.759
(<r²>)^1/2	16.726

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

using model chemistry: B97D3/6-31G*

States and conformations

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