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	hartrees
Energy at 0K	-40.998421
Energy at 298.15K	-41.007180
Nuclear repulsion energy	96.493565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	2918	87.49
2	A₁	3211	2901	7.12
3	A₁	2851	2575	7.71
4	A₁	1640	1481	1.22
5	A₁	1628	1471	0.06
6	A₁	1432	1294	43.18
7	A₁	1177	1063	3.56
8	A₁	929	840	1.03
9	A₁	845	763	2.51
10	A₁	315	285	0.49
11	A₁	137	124	0.42
12	A₂	3276	2960	0.00
13	A₂	1442	1303	0.00
14	A₂	1206	1090	0.00
15	A₂	900	813	0.00
16	A₂	205	186	0.00
17	A₂	95	86	0.00
18	B₁	3292	2974	68.95
19	B₁	3250	2936	2.05
20	B₁	1387	1253	2.49
21	B₁	1114	1006	3.61
22	B₁	800	723	1.87
23	B₁	197	178	47.04
24	B₁	104	94	0.00
25	B₂	3222	2911	8.14
26	B₂	2851	2575	22.39
27	B₂	1627	1470	3.59
28	B₂	1529	1381	21.61
29	B₂	1355	1224	33.81
30	B₂	1121	1013	0.52
31	B₂	981	886	1.85
32	B₂	761	688	8.26
33	B₂	354	320	8.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
C2	0.000	1.265	-0.537
C3	0.000	-1.265	-0.537
H4	0.875	0.000	0.977
H5	-0.875	0.000	0.977
S6	0.000	2.749	0.544
S7	0.000	-2.749	0.544
H8	0.000	3.671	-0.425
H9	0.000	-3.671	-0.425
H10	0.881	1.290	-1.169
H11	-0.881	1.290	-1.169
H12	-0.881	-1.290	-1.169
H13	0.881	-1.290	-1.169

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5360	1.5360	1.0865	1.0865	2.7575	2.7575	3.7488	3.7488	2.1671	2.1671	2.1671	2.1671
C2	1.5360		2.5307	2.1589	2.1589	1.8361	4.1578	2.4084	4.9378	1.0841	1.0841	2.7754	2.7754
C3	1.5360	2.5307		2.1589	2.1589	4.1578	1.8361	4.9378	2.4084	2.7754	2.7754	1.0841	1.0841
H4	1.0865	2.1589	2.1589		1.7507	2.9178	2.9178	4.0263	4.0263	2.5039	3.0583	3.0583	2.5039
H5	1.0865	2.1589	2.1589	1.7507		2.9178	2.9178	4.0263	4.0263	3.0583	2.5039	2.5039	3.0583
S6	2.7575	1.8361	4.1578	2.9178	2.9178		5.4989	1.3376	6.4934	2.4168	2.4168	4.4748	4.4748
S7	2.7575	4.1578	1.8361	2.9178	2.9178	5.4989		6.4934	1.3376	4.4748	4.4748	2.4168	2.4168
H8	3.7488	2.4084	4.9378	4.0263	4.0263	1.3376	6.4934		7.3424	2.6459	2.6459	5.0930	5.0930
H9	3.7488	4.9378	2.4084	4.0263	4.0263	6.4934	1.3376	7.3424		5.0930	5.0930	2.6459	2.6459
H10	2.1671	1.0841	2.7754	2.5039	3.0583	2.4168	4.4748	2.6459	5.0930		1.7613	3.1232	2.5793
H11	2.1671	1.0841	2.7754	3.0583	2.5039	2.4168	4.4748	2.6459	5.0930	1.7613		2.5793	3.1232
H12	2.1671	2.7754	1.0841	3.0583	2.5039	4.4748	2.4168	5.0930	2.6459	3.1232	2.5793		1.7613
H13	2.1671	2.7754	1.0841	2.5039	3.0583	4.4748	2.4168	5.0930	2.6459	2.5793	3.1232	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.394	C1	C2	H10	110.416
C1	C2	H11	110.416	C1	C3	S7	109.394
C1	C3	H12	110.416	C1	C3	H13	110.416
C2	C1	C3	110.934	C2	C1	H4	109.622
C2	C1	H5	109.622	C2	S6	H8	97.489
C3	C1	H4	109.622	C3	C1	H5	109.622
C3	S7	H9	97.489	H4	C1	H5	107.346
S6	C2	H10	108.971	S6	C2	H11	108.971
S7	C3	H12	108.971	S7	C3	H13	108.971
H10	C2	H11	108.640	H12	C3	H13	108.640

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

using model chemistry: HF/CEP-121G*

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	-0.321
2	C	-0.343
3	C	-0.343
4	H	0.182
5	H	0.182
6	S	-0.153
7	S	-0.153
8	H	0.118
9	H	0.118
10	H	0.178
11	H	0.178
12	H	0.178
13	H	0.178

<r²>	185.296
(<r²>)^1/2	13.612

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

using model chemistry: HF/CEP-121G*

States and conformations

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