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	hartrees
Energy at 0K	-913.389448
Energy at 298.15K	-913.398236
HF Energy	-913.389448
Nuclear repulsion energy	268.433098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	2903	60.13
2	A₁	3177	2880	3.98
3	A₁	2854	2587	1.39
4	A₁	1628	1475	3.50
5	A₁	1615	1463	0.04
6	A₁	1423	1290	26.52
7	A₁	1175	1065	2.42
8	A₁	926	839	0.32
9	A₁	845	766	1.32
10	A₁	317	287	0.33
11	A₁	138	125	0.36
12	A₂	3240	2937	0.00
13	A₂	1439	1304	0.00
14	A₂	1204	1091	0.00
15	A₂	901	816	0.00
16	A₂	210	190	0.00
17	A₂	97	88	0.00
18	B₁	3256	2951	41.83
19	B₁	3208	2907	2.11
20	B₁	1385	1256	2.00
21	B₁	1109	1005	3.43
22	B₁	803	728	2.13
23	B₁	200	181	37.79
24	B₁	104	94	0.04
25	B₂	3194	2895	7.61
26	B₂	2854	2587	9.00
27	B₂	1613	1462	4.46
28	B₂	1517	1375	12.96
29	B₂	1351	1224	21.91
30	B₂	1119	1015	0.19
31	B₂	982	890	1.05
32	B₂	756	686	6.30
33	B₂	358	324	7.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
C2	0.000	1.218	-0.676
C3	0.000	-1.218	-0.676
H4	0.848	0.000	0.775
H5	-0.848	0.000	0.775
S6	0.000	2.644	0.348
S7	0.000	-2.644	0.348
H8	0.000	3.506	-0.308
H9	0.000	-3.506	-0.308
H10	0.846	1.213	-1.276
H11	-0.846	1.213	-1.276
H12	-0.846	-1.213	-1.276
H13	0.846	-1.213	-1.276

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4944	1.4944	1.0306	1.0306	2.6490	2.6490	3.5416	3.5416	2.0818	2.0818	2.0818	2.0818
C2	1.4944		2.4370	2.0755	2.0755	1.7553	3.9961	2.3173	4.7392	1.0374	1.0374	2.6433	2.6433
C3	1.4944	2.4370		2.0755	2.0755	3.9961	1.7553	4.7392	2.3173	2.6433	2.6433	1.0374	1.0374
H4	1.0306	2.0755	2.0755		1.6965	2.8096	2.8096	3.7667	3.7667	2.3824	2.9235	2.9235	2.3824
H5	1.0306	2.0755	2.0755	1.6965		2.8096	2.8096	3.7667	3.7667	2.9235	2.3824	2.3824	2.9235
S6	2.6490	1.7553	3.9961	2.8096	2.8096		5.2885	1.0837	6.1857	2.3244	2.3244	4.2697	4.2697
S7	2.6490	3.9961	1.7553	2.8096	2.8096	5.2885		6.1857	1.0837	4.2697	4.2697	2.3244	2.3244
H8	3.5416	2.3173	4.7392	3.7667	3.7667	1.0837	6.1857		7.0130	2.6293	2.6293	4.8911	4.8911
H9	3.5416	4.7392	2.3173	3.7667	3.7667	6.1857	1.0837	7.0130		4.8911	4.8911	2.6293	2.6293
H10	2.0818	1.0374	2.6433	2.3824	2.9235	2.3244	4.2697	2.6293	4.8911		1.6920	2.9574	2.4255
H11	2.0818	1.0374	2.6433	2.9235	2.3824	2.3244	4.2697	2.6293	4.8911	1.6920		2.4255	2.9574
H12	2.0818	2.6433	1.0374	2.9235	2.3824	4.2697	2.3244	4.8911	2.6293	2.9574	2.4255		1.6920
H13	2.0818	2.6433	1.0374	2.3824	2.9235	4.2697	2.3244	4.8911	2.6293	2.4255	2.9574	1.6920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.945	C1	C2	H10	109.299
C1	C2	H11	109.299	C1	C3	S7	108.945
C1	C3	H12	109.299	C1	C3	H13	109.299
C2	C1	C3	109.252	C2	C1	H4	109.192
C2	C1	H5	109.192	C2	S6	H8	107.030
C3	C1	H4	109.192	C3	C1	H5	109.192
C3	S7	H9	107.030	H4	C1	H5	110.797
S6	C2	H10	110.002	S6	C2	H11	110.002
S7	C3	H12	110.002	S7	C3	H13	110.002
H10	C2	H11	109.276	H12	C3	H13	109.276

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

using model chemistry: HF/Def2TZVPP

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	-0.059
2	C	-0.093
3	C	-0.093
4	H	0.070
5	H	0.070
6	S	-0.134
7	S	-0.134
8	H	0.059
9	H	0.059
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.064

<r²>	344.955
(<r²>)^1/2	18.573

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

using model chemistry: HF/Def2TZVPP

States and conformations

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