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	hartrees
Energy at 0K	-915.421465
Energy at 298.15K	-915.429713
Nuclear repulsion energy	262.712617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2971	2975	60.21
2	A₁	2955	2959	0.47
3	A₁	2570	2574	7.02
4	A₁	1442	1444	1.10
5	A₁	1427	1429	0.00
6	A₁	1233	1235	21.90
7	A₁	1055	1057	1.18
8	A₁	812	813	0.22
9	A₁	741	742	0.64
10	A₁	282	282	0.25
11	A₁	122	122	0.14
12	A₂	3013	3018	0.00
13	A₂	1279	1281	0.00
14	A₂	1058	1060	0.00
15	A₂	807	808	0.00
16	A₂	179	179	0.00
17	A₂	95	95	0.00
18	B₁	3028	3033	45.85
19	B₁	2988	2993	0.66
20	B₁	1228	1230	2.22
21	B₁	970	972	3.37
22	B₁	745	746	3.42
23	B₁	173	173	29.94
24	B₁	96	97	0.01
25	B₂	2963	2968	2.43
26	B₂	2570	2574	17.79
27	B₂	1422	1424	0.66
28	B₂	1317	1319	14.62
29	B₂	1180	1182	29.54
30	B₂	1020	1021	0.09
31	B₂	859	860	0.08
32	B₂	649	650	6.11
33	B₂	317	317	6.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.000	1.273	-0.713
C3	0.000	-1.273	-0.713
H4	0.893	0.000	0.816
H5	-0.893	0.000	0.816
S6	0.000	2.783	0.396
S7	0.000	-2.783	0.396
H8	0.000	3.707	-0.616
H9	0.000	-3.707	-0.616
H10	0.900	1.306	-1.359
H11	-0.900	1.306	-1.359
H12	-0.900	-1.306	-1.359
H13	0.900	-1.306	-1.359

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5411	1.5411	1.1106	1.1106	2.7937	2.7937	3.7863	3.7863	2.1931	2.1931	2.1931	2.1931
C2	1.5411		2.5458	2.1810	2.1810	1.8739	4.2051	2.4361	4.9808	1.1084	1.1084	2.8067	2.8067
C3	1.5411	2.5458		2.1810	2.1810	4.2051	1.8739	4.9808	2.4361	2.8067	2.8067	1.1084	1.1084
H4	1.1106	2.1810	2.1810		1.7851	2.9530	2.9530	4.0730	4.0730	2.5373	3.1068	3.1068	2.5373
H5	1.1106	2.1810	2.1810	1.7851		2.9530	2.9530	4.0730	4.0730	3.1068	2.5373	2.5373	3.1068
S6	2.7937	1.8739	4.2051	2.9530	2.9530		5.5666	1.3697	6.5686	2.4643	2.4643	4.5400	4.5400
S7	2.7937	4.2051	1.8739	2.9530	2.9530	5.5666		6.5686	1.3697	4.5400	4.5400	2.4643	2.4643
H8	3.7863	2.4361	4.9808	4.0730	4.0730	1.3697	6.5686		7.4140	2.6699	2.6699	5.1471	5.1471
H9	3.7863	4.9808	2.4361	4.0730	4.0730	6.5686	1.3697	7.4140		5.1471	5.1471	2.6699	2.6699
H10	2.1931	1.1084	2.8067	2.5373	3.1068	2.4643	4.5400	2.6699	5.1471		1.8005	3.1723	2.6119
H11	2.1931	1.1084	2.8067	3.1068	2.5373	2.4643	4.5400	2.6699	5.1471	1.8005		2.6119	3.1723
H12	2.1931	2.8067	1.1084	3.1068	2.5373	4.5400	2.4643	5.1471	2.6699	3.1723	2.6119		1.8005
H13	2.1931	2.8067	1.1084	2.5373	3.1068	4.5400	2.4643	5.1471	2.6699	2.6119	3.1723	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.397	C1	C2	H10	110.674
C1	C2	H11	110.674	C1	C3	S7	109.397
C1	C3	H12	110.674	C1	C3	H13	110.674
C2	C1	C3	111.372	C2	C1	H4	109.602
C2	C1	H5	109.602	C2	S6	H8	96.116
C3	C1	H4	109.602	C3	C1	H5	109.602
C3	S7	H9	96.116	H4	C1	H5	106.959
S6	C2	H10	108.710	S6	C2	H11	108.710
S7	C3	H12	108.710	S7	C3	H13	108.710
H10	C2	H11	108.627	H12	C3	H13	108.627

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

using model chemistry: BLYP/cc-pVDZ

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	0.035
2	C	-0.082
3	C	-0.082
4	H	0.023
5	H	0.023
6	S	-0.088
7	S	-0.088
8	H	0.059
9	H	0.059
10	H	0.036
11	H	0.036
12	H	0.036
13	H	0.036

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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