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	hartrees
Energy at 0K	-915.482214
Energy at 298.15K	-915.490406
Nuclear repulsion energy	263.288299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2971	58.74
2	A₁	2960	2948	0.59
3	A₁	2580	2570	7.11
4	A₁	1476	1470	3.20
5	A₁	1456	1450	0.07
6	A₁	1265	1260	40.19
7	A₁	1052	1048	2.59
8	A₁	810	807	0.73
9	A₁	736	733	0.63
10	A₁	281	280	0.42
11	A₁	123	122	0.21
12	A₂	3022	3010	0.00
13	A₂	1298	1293	0.00
14	A₂	1085	1081	0.00
15	A₂	820	817	0.00
16	A₂	164	163	0.00
17	A₂	83	83	0.00
18	B₁	3035	3023	38.07
19	B₁	2991	2979	1.04
20	B₁	1246	1241	4.21
21	B₁	992	988	9.42
22	B₁	747	744	6.43
23	B₁	153	152	37.70
24	B₁	95	94	0.00
25	B₂	2974	2963	3.14
26	B₂	2580	2570	13.63
27	B₂	1451	1445	2.34
28	B₂	1337	1332	18.71
29	B₂	1212	1207	25.20
30	B₂	1010	1006	0.60
31	B₂	862	858	0.14
32	B₂	643	640	6.35
33	B₂	318	317	7.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
C2	0.000	1.272	-0.714
C3	0.000	-1.272	-0.714
H4	0.886	0.000	0.809
H5	-0.886	0.000	0.809
S6	0.000	2.781	0.395
S7	0.000	-2.781	0.395
H8	0.000	3.700	-0.607
H9	0.000	-3.700	-0.607
H10	0.894	1.305	-1.350
H11	-0.894	1.305	-1.350
H12	-0.894	-1.305	-1.350
H13	0.894	-1.305	-1.350

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5408	1.5408	1.1007	1.1007	2.7911	2.7911	3.7780	3.7780	2.1838	2.1838	2.1838	2.1838
C2	1.5408		2.5437	2.1729	2.1729	1.8723	4.2015	2.4306	4.9731	1.0977	1.0977	2.8005	2.8005
C3	1.5408	2.5437		2.1729	2.1729	4.2015	1.8723	4.9731	2.4306	2.8005	2.8005	1.0977	1.0977
H4	1.1007	2.1729	2.1729		1.7719	2.9478	2.9478	4.0597	4.0597	2.5224	3.0873	3.0873	2.5224
H5	1.1007	2.1729	2.1729	1.7719		2.9478	2.9478	4.0597	4.0597	3.0873	2.5224	2.5224	3.0873
S6	2.7911	1.8723	4.2015	2.9478	2.9478		5.5617	1.3596	6.5579	2.4537	2.4537	4.5315	4.5315
S7	2.7911	4.2015	1.8723	2.9478	2.9478	5.5617		6.5579	1.3596	4.5315	4.5315	2.4537	2.4537
H8	3.7780	2.4306	4.9731	4.0597	4.0597	1.3596	6.5579		7.4002	2.6624	2.6624	5.1381	5.1381
H9	3.7780	4.9731	2.4306	4.0597	4.0597	6.5579	1.3596	7.4002		5.1381	5.1381	2.6624	2.6624
H10	2.1838	1.0977	2.8005	2.5224	3.0873	2.4537	4.5315	2.6624	5.1381		1.7883	3.1636	2.6096
H11	2.1838	1.0977	2.8005	3.0873	2.5224	2.4537	4.5315	2.6624	5.1381	1.7883		2.6096	3.1636
H12	2.1838	2.8005	1.0977	3.0873	2.5224	4.5315	2.4537	5.1381	2.6624	3.1636	2.6096		1.7883
H13	2.1838	2.8005	1.0977	2.5224	3.0873	4.5315	2.4537	5.1381	2.6624	2.6096	3.1636	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.338	C1	C2	H10	110.596
C1	C2	H11	110.596	C1	C3	S7	109.338
C1	C3	H12	110.596	C1	C3	H13	110.596
C2	C1	C3	111.272	C2	C1	H4	109.569
C2	C1	H5	109.569	C2	S6	H8	96.246
C3	C1	H4	109.569	C3	C1	H5	109.569
C3	S7	H9	96.246	H4	C1	H5	107.204
S6	C2	H10	108.587	S6	C2	H11	108.587
S7	C3	H12	108.587	S7	C3	H13	108.587
H10	C2	H11	109.087	H12	C3	H13	109.087

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

using model chemistry: BLYP/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	C	-0.230
2	C	-0.355
3	C	-0.355
4	H	0.144
5	H	0.144
6	S	-0.040
7	S	-0.040
8	H	0.069
9	H	0.069
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149

<r²>	357.123
(<r²>)^1/2	18.898

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

using model chemistry: BLYP/6-311G**

States and conformations

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