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	hartrees
Energy at 0K	-913.945733
Energy at 298.15K	-913.954317
HF Energy	-913.275164
Nuclear repulsion energy	268.278116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	2949	41.38
2	A₁	3113	2933	0.06
3	A₁	2783	2622	9.18
4	A₁	1568	1478	2.89
5	A₁	1556	1466	0.19
6	A₁	1366	1288	38.25
7	A₁	1141	1075	3.50
8	A₁	892	841	1.45
9	A₁	831	783	1.40
10	A₁	311	293	0.29
11	A₁	133	125	0.15
12	A₂	3186	3002	0.00
13	A₂	1372	1292	0.00
14	A₂	1163	1096	0.00
15	A₂	876	825	0.00
16	A₂	191	180	0.00
17	A₂	94	89	0.00
18	B₁	3197	3012	25.56
19	B₁	3164	2981	0.12
20	B₁	1331	1254	2.98
21	B₁	1079	1016	4.95
22	B₁	783	737	3.73
23	B₁	175	165	49.85
24	B₁	106	100	0.00
25	B₂	3124	2944	4.01
26	B₂	2783	2622	25.54
27	B₂	1550	1461	5.73
28	B₂	1441	1358	19.38
29	B₂	1290	1215	9.08
30	B₂	1111	1047	0.05
31	B₂	932	879	0.27
32	B₂	752	709	1.38
33	B₂	344	325	8.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.255	-0.699
C3	0.000	-1.255	-0.699
H4	0.882	0.000	0.813
H5	-0.882	0.000	0.813
S6	0.000	2.720	0.385
S7	0.000	-2.720	0.385
H8	0.000	3.637	-0.594
H9	0.000	-3.637	-0.594
H10	0.887	1.269	-1.337
H11	-0.887	1.269	-1.337
H12	-0.887	-1.269	-1.337
H13	0.887	-1.269	-1.337

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5230	1.5230	1.0951	1.0951	2.7287	2.7287	3.7155	3.7155	2.1565	2.1565	2.1565	2.1565
C2	1.5230		2.5098	2.1540	2.1540	1.8222	4.1198	2.3849	4.8935	1.0931	1.0931	2.7501	2.7501
C3	1.5230	2.5098		2.1540	2.1540	4.1198	1.8222	4.8935	2.3849	2.7501	2.7501	1.0931	1.0931
H4	1.0951	2.1540	2.1540		1.7637	2.8911	2.8911	3.9986	3.9986	2.4967	3.0601	3.0601	2.4967
H5	1.0951	2.1540	2.1540	1.7637		2.8911	2.8911	3.9986	3.9986	3.0601	2.4967	2.4967	3.0601
S6	2.7287	1.8222	4.1198	2.8911	2.8911		5.4396	1.3414	6.4321	2.4203	2.4203	4.4339	4.4339
S7	2.7287	4.1198	1.8222	2.8911	2.8911	5.4396		6.4321	1.3414	4.4339	4.4339	2.4203	2.4203
H8	3.7155	2.3849	4.8935	3.9986	3.9986	1.3414	6.4321		7.2749	2.6366	2.6366	5.0409	5.0409
H9	3.7155	4.8935	2.3849	3.9986	3.9986	6.4321	1.3414	7.2749		5.0409	5.0409	2.6366	2.6366
H10	2.1565	1.0931	2.7501	2.4967	3.0601	2.4203	4.4339	2.6366	5.0409		1.7749	3.0965	2.5373
H11	2.1565	1.0931	2.7501	3.0601	2.4967	2.4203	4.4339	2.6366	5.0409	1.7749		2.5373	3.0965
H12	2.1565	2.7501	1.0931	3.0601	2.4967	4.4339	2.4203	5.0409	2.6366	3.0965	2.5373		1.7749
H13	2.1565	2.7501	1.0931	2.4967	3.0601	4.4339	2.4203	5.0409	2.6366	2.5373	3.0965	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.989	C1	C2	H10	109.947
C1	C2	H11	109.947	C1	C3	S7	108.989
C1	C3	H12	109.947	C1	C3	H13	109.947
C2	C1	C3	110.964	C2	C1	H4	109.632
C2	C1	H5	109.632	C2	S6	H8	96.673
C3	C1	H4	109.632	C3	C1	H5	109.632
C3	S7	H9	96.673	H4	C1	H5	107.272
S6	C2	H10	109.696	S6	C2	H11	109.696
S7	C3	H12	109.696	S7	C3	H13	109.696
H10	C2	H11	108.554	H12	C3	H13	108.554

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H8S2 (1,3-Propanedithiol)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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