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	hartrees
Energy at 0K	-137.970678
Energy at 298.15K	-137.979347
Nuclear repulsion energy	141.187557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	2946	83.80
2	A₁	3242	2918	7.82
3	A₁	2709	2438	17.53
4	A₁	1661	1495	6.12
5	A₁	1644	1479	1.41
6	A₁	1455	1309	37.45
7	A₁	1171	1054	5.03
8	A₁	897	808	1.61
9	A₁	810	729	3.05
10	A₁	311	280	0.81
11	A₁	137	123	0.31
12	A₂	3335	3001	0.00
13	A₂	1457	1311	0.00
14	A₂	1232	1109	0.00
15	A₂	922	830	0.00
16	A₂	189	170	0.00
17	A₂	98	88	0.00
18	B₁	3347	3012	73.59
19	B₁	3295	2965	6.04
20	B₁	1410	1269	2.38
21	B₁	1134	1020	2.23
22	B₁	837	753	6.26
23	B₁	178	160	71.91
24	B₁	103	92	0.01
25	B₂	3266	2939	6.25
26	B₂	2709	2438	54.73
27	B₂	1638	1474	5.49
28	B₂	1532	1379	21.68
29	B₂	1400	1259	14.36
30	B₂	1149	1034	0.08
31	B₂	949	854	4.96
32	B₂	700	630	14.41
33	B₂	357	321	14.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.262	-0.515
C3	0.000	-1.262	-0.515
H4	0.873	0.000	0.998
H5	-0.873	0.000	0.998
S6	0.000	2.777	0.607
S7	0.000	-2.777	0.607
H8	0.000	3.739	-0.344
H9	0.000	-3.739	-0.344
H10	0.880	1.303	-1.138
H11	-0.880	1.303	-1.138
H12	-0.880	-1.303	-1.138
H13	0.880	-1.303	-1.138

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5335	1.5335	1.0828	1.0828	2.7878	2.7878	3.8038	3.8038	2.1695	2.1695	2.1695	2.1695
C2	1.5335		2.5235	2.1544	2.1544	1.8848	4.1912	2.4828	5.0033	1.0793	1.0793	2.7823	2.7823
C3	1.5335	2.5235		2.1544	2.1544	4.1912	1.8848	5.0033	2.4828	2.7823	2.7823	1.0793	1.0793
H4	1.0828	2.1544	2.1544		1.7451	2.9367	2.9367	4.0670	4.0670	2.5019	3.0548	3.0548	2.5019
H5	1.0828	2.1544	2.1544	1.7451		2.9367	2.9367	4.0670	4.0670	3.0548	2.5019	2.5019	3.0548
S6	2.7878	1.8848	4.1912	2.9367	2.9367		5.5532	1.3528	6.5843	2.4474	2.4474	4.5235	4.5235
S7	2.7878	4.1912	1.8848	2.9367	2.9367	5.5532		6.5843	1.3528	4.5235	4.5235	2.4474	2.4474
H8	3.8038	2.4828	5.0033	4.0670	4.0670	1.3528	6.5843		7.4774	2.7087	2.7087	5.1791	5.1791
H9	3.8038	5.0033	2.4828	4.0670	4.0670	6.5843	1.3528	7.4774		5.1791	5.1791	2.7087	2.7087
H10	2.1695	1.0793	2.7823	2.5019	3.0548	2.4474	4.5235	2.7087	5.1791		1.7605	3.1450	2.6061
H11	2.1695	1.0793	2.7823	3.0548	2.5019	2.4474	4.5235	2.7087	5.1791	1.7605		2.6061	3.1450
H12	2.1695	2.7823	1.0793	3.0548	2.5019	4.5235	2.4474	5.1791	2.7087	3.1450	2.6061		1.7605
H13	2.1695	2.7823	1.0793	2.5019	3.0548	4.5235	2.4474	5.1791	2.7087	2.6061	3.1450	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.854	C1	C2	H10	111.075
C1	C2	H11	111.075	C1	C3	S7	108.854
C1	C3	H12	111.075	C1	C3	H13	111.075
C2	C1	C3	110.733	C2	C1	H4	109.665
C2	C1	H5	109.665	C2	S6	H8	98.817
C3	C1	H4	109.665	C3	C1	H5	109.665
C3	S7	H9	98.817	H4	C1	H5	107.383
S6	C2	H10	108.227	S6	C2	H11	108.227
S7	C3	H12	108.227	S7	C3	H13	108.227
H10	C2	H11	109.294	H12	C3	H13	109.294

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

using model chemistry: HF/LANL2DZ

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	-0.181
2	C	-0.580
3	C	-0.580
4	H	0.200
5	H	0.200
6	S	-0.019
7	S	-0.019
8	H	0.061
9	H	0.061
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.215

<r²>	196.970
(<r²>)^1/2	14.035

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

using model chemistry: HF/LANL2DZ

States and conformations

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