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	hartrees
Energy at 0K	-914.953889
Energy at 298.15K	-914.962151
Nuclear repulsion energy	265.442512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3003	2960	53.07
2	A₁	2988	2945	0.93
3	A₁	2623	2586	14.91
4	A₁	1485	1464	2.60
5	A₁	1471	1450	0.07
6	A₁	1273	1254	37.77
7	A₁	1080	1065	2.51
8	A₁	830	818	0.90
9	A₁	772	761	1.26
10	A₁	289	285	0.40
11	A₁	123	122	0.19
12	A₂	3047	3003	0.00
13	A₂	1304	1286	0.00
14	A₂	1093	1077	0.00
15	A₂	825	813	0.00
16	A₂	174	171	0.00
17	A₂	86	84	0.00
18	B₁	3062	3018	33.96
19	B₁	3027	2983	0.01
20	B₁	1253	1235	2.78
21	B₁	1002	987	5.32
22	B₁	748	737	5.08
23	B₁	161	158	45.26
24	B₁	101	100	0.14
25	B₂	2994	2951	2.82
26	B₂	2623	2585	33.35
27	B₂	1465	1444	3.55
28	B₂	1351	1332	22.05
29	B₂	1213	1196	17.38
30	B₂	1048	1033	0.08
31	B₂	873	860	0.00
32	B₂	691	681	3.75
33	B₂	319	314	8.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.162
C2	0.000	1.263	-0.707
C3	0.000	-1.263	-0.707
H4	0.889	0.000	0.819
H5	-0.889	0.000	0.819
S6	0.000	2.749	0.390
S7	0.000	-2.749	0.390
H8	0.000	3.674	-0.607
H9	0.000	-3.674	-0.607
H10	0.896	1.285	-1.351
H11	-0.896	1.285	-1.351
H12	-0.896	-1.285	-1.351
H13	0.896	-1.285	-1.351

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5331	1.5331	1.1053	1.1053	2.7587	2.7587	3.7532	3.7532	2.1775	2.1775	2.1775	2.1775
C2	1.5331		2.5269	2.1708	2.1708	1.8468	4.1598	2.4122	4.9380	1.1036	1.1036	2.7769	2.7769
C3	1.5331	2.5269		2.1708	2.1708	4.1598	1.8468	4.9380	2.4122	2.7769	2.7769	1.1036	1.1036
H4	1.1053	2.1708	2.1708		1.7779	2.9209	2.9209	4.0396	4.0396	2.5215	3.0891	3.0891	2.5215
H5	1.1053	2.1708	2.1708	1.7779		2.9209	2.9209	4.0396	4.0396	3.0891	2.5215	2.5215	3.0891
S6	2.7587	1.8468	4.1598	2.9209	2.9209		5.4983	1.3602	6.4998	2.4452	2.4452	4.4842	4.4842
S7	2.7587	4.1598	1.8468	2.9209	2.9209	5.4983		6.4998	1.3602	4.4842	4.4842	2.4452	2.4452
H8	3.7532	2.4122	4.9380	4.0396	4.0396	1.3602	6.4998		7.3471	2.6573	2.6573	5.0932	5.0932
H9	3.7532	4.9380	2.4122	4.0396	4.0396	6.4998	1.3602	7.3471		5.0932	5.0932	2.6573	2.6573
H10	2.1775	1.1036	2.7769	2.5215	3.0891	2.4452	4.4842	2.6573	5.0932		1.7913	3.1324	2.5696
H11	2.1775	1.1036	2.7769	3.0891	2.5215	2.4452	4.4842	2.6573	5.0932	1.7913		2.5696	3.1324
H12	2.1775	2.7769	1.1036	3.0891	2.5215	4.4842	2.4452	5.0932	2.6573	3.1324	2.5696		1.7913
H13	2.1775	2.7769	1.1036	2.5215	3.0891	4.4842	2.4452	5.0932	2.6573	2.5696	3.1324	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.059	C1	C2	H10	110.287
C1	C2	H11	110.287	C1	C3	S7	109.059
C1	C3	H12	110.287	C1	C3	H13	110.287
C2	C1	C3	110.998	C2	C1	H4	109.669
C2	C1	H5	109.669	C2	S6	H8	96.374
C3	C1	H4	109.669	C3	C1	H5	109.669
C3	S7	H9	96.374	H4	C1	H5	107.086
S6	C2	H10	109.345	S6	C2	H11	109.345
S7	C3	H12	109.345	S7	C3	H13	109.345
H10	C2	H11	108.498	H12	C3	H13	108.498

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

using model chemistry: PBEPBE/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	-0.306
2	C	-0.442
3	C	-0.442
4	H	0.191
5	H	0.191
6	S	-0.082
7	S	-0.082
8	H	0.106
9	H	0.106
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.190

<r²>	349.473
(<r²>)^1/2	18.694

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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