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	hartrees
Energy at 0K	-915.552038
Energy at 298.15K	-915.560508
Nuclear repulsion energy	265.227621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2961	54.41
2	A₁	3035	2944	1.05
3	A₁	2664	2584	4.30
4	A₁	1481	1437	2.04
5	A₁	1468	1424	0.09
6	A₁	1277	1239	22.57
7	A₁	1095	1062	1.36
8	A₁	848	822	0.24
9	A₁	779	756	0.70
10	A₁	294	285	0.26
11	A₁	126	123	0.14
12	A₂	3099	3006	0.00
13	A₂	1315	1276	0.00
14	A₂	1094	1061	0.00
15	A₂	830	805	0.00
16	A₂	199	193	0.00
17	A₂	99	96	0.00
18	B₁	3112	3019	39.07
19	B₁	3072	2980	0.76
20	B₁	1265	1227	2.33
21	B₁	1003	973	3.48
22	B₁	761	738	3.43
23	B₁	193	188	34.60
24	B₁	99	96	0.04
25	B₂	3046	2954	3.54
26	B₂	2664	2584	14.39
27	B₂	1463	1419	1.12
28	B₂	1366	1325	15.90
29	B₂	1218	1182	22.18
30	B₂	1062	1030	0.02
31	B₂	892	865	0.42
32	B₂	691	670	5.21
33	B₂	329	319	6.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.157
C2	0.000	1.264	-0.705
C3	0.000	-1.264	-0.705
H4	0.886	0.000	0.815
H5	-0.886	0.000	0.815
S6	0.000	2.756	0.390
S7	0.000	-2.756	0.390
H8	0.000	3.679	-0.607
H9	0.000	-3.679	-0.607
H10	0.894	1.293	-1.347
H11	-0.894	1.293	-1.347
H12	-0.894	-1.293	-1.347
H13	0.894	-1.293	-1.347

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5302	1.5302	1.1035	1.1035	2.7656	2.7656	3.7572	3.7572	2.1758	2.1758	2.1758	2.1758
C2	1.5302		2.5285	2.1662	2.1662	1.8501	4.1665	2.4164	4.9439	1.1011	1.1011	2.7838	2.7838
C3	1.5302	2.5285		2.1662	2.1662	4.1665	1.8501	4.9439	2.4164	2.7838	2.7838	1.1011	1.1011
H4	1.1035	2.1662	2.1662		1.7726	2.9258	2.9258	4.0421	4.0421	2.5192	3.0845	3.0845	2.5192
H5	1.1035	2.1662	2.1662	1.7726		2.9258	2.9258	4.0421	4.0421	3.0845	2.5192	2.5192	3.0845
S6	2.7656	1.8501	4.1665	2.9258	2.9258		5.5116	1.3584	6.5112	2.4409	2.4409	4.4953	4.4953
S7	2.7656	4.1665	1.8501	2.9258	2.9258	5.5116		6.5112	1.3584	4.4953	4.4953	2.4409	2.4409
H8	3.7572	2.4164	4.9439	4.0421	4.0421	1.3584	6.5112		7.3573	2.6533	2.6533	5.1050	5.1050
H9	3.7572	4.9439	2.4164	4.0421	4.0421	6.5112	1.3584	7.3573		5.1050	5.1050	2.6533	2.6533
H10	2.1758	1.1011	2.7838	2.5192	3.0845	2.4409	4.4953	2.6533	5.1050		1.7870	3.1429	2.5854
H11	2.1758	1.1011	2.7838	3.0845	2.5192	2.4409	4.4953	2.6533	5.1050	1.7870		2.5854	3.1429
H12	2.1758	2.7838	1.1011	3.0845	2.5192	4.4953	2.4409	5.1050	2.6533	3.1429	2.5854		1.7870
H13	2.1758	2.7838	1.1011	2.5192	3.0845	4.4953	2.4409	5.1050	2.6533	2.5854	3.1429	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.439	C1	C2	H10	110.501
C1	C2	H11	110.501	C1	C3	S7	109.439
C1	C3	H12	110.501	C1	C3	H13	110.501
C2	C1	C3	111.427	C2	C1	H4	109.609
C2	C1	H5	109.609	C2	S6	H8	96.518
C3	C1	H4	109.609	C3	C1	H5	109.609
C3	S7	H9	96.518	H4	C1	H5	106.868
S6	C2	H10	108.942	S6	C2	H11	108.942
S7	C3	H12	108.942	S7	C3	H13	108.942
H10	C2	H11	108.480	H12	C3	H13	108.480

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

using model chemistry: B3LYP/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	-0.002
2	C	-0.111
3	C	-0.111
4	H	0.038
5	H	0.038
6	S	-0.092
7	S	-0.092
8	H	0.067
9	H	0.067
10	H	0.049
11	H	0.049
12	H	0.049
13	H	0.049

<r²>	350.590
(<r²>)^1/2	18.724

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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