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	hartrees
Energy at 0K	-915.089156
Energy at 298.15K	-915.097659
Nuclear repulsion energy	267.643414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2942	51.61
2	A₁	3077	2926	0.02
3	A₁	2741	2607	11.77
4	A₁	1531	1456	3.32
5	A₁	1518	1444	0.01
6	A₁	1324	1259	39.73
7	A₁	1122	1067	3.09
8	A₁	872	829	1.10
9	A₁	808	769	1.70
10	A₁	302	287	0.38
11	A₁	128	122	0.21
12	A₂	3141	2988	0.00
13	A₂	1349	1283	0.00
14	A₂	1134	1078	0.00
15	A₂	850	808	0.00
16	A₂	194	184	0.00
17	A₂	96	91	0.00
18	B₁	3155	3001	31.31
19	B₁	3119	2966	0.05
20	B₁	1298	1234	2.84
21	B₁	1040	989	4.99
22	B₁	766	729	4.64
23	B₁	185	176	48.14
24	B₁	104	99	0.00
25	B₂	3086	2935	3.74
26	B₂	2741	2607	31.44
27	B₂	1513	1439	4.14
28	B₂	1408	1339	21.42
29	B₂	1259	1198	13.13
30	B₂	1087	1034	0.01
31	B₂	913	868	0.13
32	B₂	730	694	3.18
33	B₂	332	316	8.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.256	-0.699
C3	0.000	-1.256	-0.699
H4	0.882	0.000	0.816
H5	-0.882	0.000	0.816
S6	0.000	2.728	0.385
S7	0.000	-2.728	0.385
H8	0.000	3.648	-0.598
H9	0.000	-3.648	-0.598
H10	0.888	1.274	-1.339
H11	-0.888	1.274	-1.339
H12	-0.888	-1.274	-1.339
H13	0.888	-1.274	-1.339

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5239	1.5239	1.0969	1.0969	2.7364	2.7364	3.7264	3.7264	2.1615	2.1615	2.1615	2.1615
C2	1.5239		2.5119	2.1566	2.1566	1.8278	4.1283	2.3938	4.9047	1.0949	1.0949	2.7570	2.7570
C3	1.5239	2.5119		2.1566	2.1566	4.1283	1.8278	4.9047	2.3938	2.7570	2.7570	1.0949	1.0949
H4	1.0969	2.1566	2.1566		1.7641	2.8988	2.8988	4.0104	4.0104	2.5037	3.0663	3.0663	2.5037
H5	1.0969	2.1566	2.1566	1.7641		2.8988	2.8988	4.0104	4.0104	3.0663	2.5037	2.5037	3.0663
S6	2.7364	1.8278	4.1283	2.8988	2.8988		5.4550	1.3465	6.4505	2.4234	2.4234	4.4471	4.4471
S7	2.7364	4.1283	1.8278	2.8988	2.8988	5.4550		6.4505	1.3465	4.4471	4.4471	2.4234	2.4234
H8	3.7264	2.3938	4.9047	4.0104	4.0104	1.3465	6.4505		7.2953	2.6402	2.6402	5.0562	5.0562
H9	3.7264	4.9047	2.3938	4.0104	4.0104	6.4505	1.3465	7.2953		5.0562	5.0562	2.6402	2.6402
H10	2.1615	1.0949	2.7570	2.5037	3.0663	2.4234	4.4471	2.6402	5.0562		1.7764	3.1068	2.5488
H11	2.1615	1.0949	2.7570	3.0663	2.5037	2.4234	4.4471	2.6402	5.0562	1.7764		2.5488	3.1068
H12	2.1615	2.7570	1.0949	3.0663	2.5037	4.4471	2.4234	5.0562	2.6402	3.1068	2.5488		1.7764
H13	2.1615	2.7570	1.0949	2.5037	3.0663	4.4471	2.4234	5.0562	2.6402	2.5488	3.1068	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.124	C1	C2	H10	110.177
C1	C2	H11	110.177	C1	C3	S7	109.124
C1	C3	H12	110.177	C1	C3	H13	110.177
C2	C1	C3	111.006	C2	C1	H4	109.674
C2	C1	H5	109.674	C2	S6	H8	96.730
C3	C1	H4	109.674	C3	C1	H5	109.674
C3	S7	H9	96.730	H4	C1	H5	107.056
S6	C2	H10	109.457	S6	C2	H11	109.457
S7	C3	H12	109.457	S7	C3	H13	109.457
H10	C2	H11	108.433	H12	C3	H13	108.433

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)

using model chemistry: HSEh1PBE/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	C	-0.343
2	C	-0.473
3	C	-0.473
4	H	0.205
5	H	0.205
6	S	-0.075
7	S	-0.075
8	H	0.108
9	H	0.108
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203

<r²>	344.446
(<r²>)^1/2	18.559

All results from a given calculation for C3H8S2 (1,3-Propanedithiol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)