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	hartrees
Energy at 0K	-911.027995
Energy at 298.15K	-911.036330
Nuclear repulsion energy	262.597919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2982	42.90
2	A₁	2987	2967	4.25
3	A₁	2586	2569	14.78
4	A₁	1527	1517	4.56
5	A₁	1509	1499	0.00
6	A₁	1293	1285	33.39
7	A₁	1051	1044	4.15
8	A₁	811	806	0.61
9	A₁	743	738	1.36
10	A₁	283	281	0.44
11	A₁	128	127	0.16
12	A₂	3039	3019	0.00
13	A₂	1339	1331	0.00
14	A₂	1126	1118	0.00
15	A₂	834	829	0.00
16	A₂	186	185	0.00
17	A₂	102	101	0.00
18	B₁	3059	3040	35.47
19	B₁	3020	3000	0.30
20	B₁	1284	1275	2.33
21	B₁	1009	1003	4.32
22	B₁	760	755	6.36
23	B₁	180	179	41.09
24	B₁	97	96	0.02
25	B₂	2990	2970	3.26
26	B₂	2586	2569	28.93
27	B₂	1502	1492	6.38
28	B₂	1356	1347	16.23
29	B₂	1246	1238	13.89
30	B₂	996	990	1.20
31	B₂	876	871	0.00
32	B₂	643	639	4.70
33	B₂	327	325	8.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.172
C2	0.000	1.277	-0.717
C3	0.000	-1.277	-0.717
H4	0.894	0.000	0.818
H5	-0.894	0.000	0.818
S6	0.000	2.786	0.393
S7	0.000	-2.786	0.393
H8	0.000	3.703	-0.613
H9	0.000	-3.703	-0.613
H10	0.899	1.295	-1.352
H11	-0.899	1.295	-1.352
H12	-0.899	-1.295	-1.352
H13	0.899	-1.295	-1.352

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5553	1.5553	1.1027	1.1027	2.7953	2.7953	3.7855	3.7855	2.1923	2.1923	2.1923	2.1923
C2	1.5553		2.5533	2.1870	2.1870	1.8737	4.2119	2.4289	4.9811	1.1010	1.1010	2.7972	2.7972
C3	1.5553	2.5533		2.1870	2.1870	4.2119	1.8737	4.9811	2.4289	2.7972	2.7972	1.1010	1.1010
H4	1.1027	2.1870	2.1870		1.7871	2.9569	2.9569	4.0694	4.0694	2.5269	3.0981	3.0981	2.5269
H5	1.1027	2.1870	2.1870	1.7871		2.9569	2.9569	4.0694	4.0694	3.0981	2.5269	2.5269	3.0981
S6	2.7953	1.8737	4.2119	2.9569	2.9569		5.5730	1.3610	6.5673	2.4654	2.4654	4.5288	4.5288
S7	2.7953	4.2119	1.8737	2.9569	2.9569	5.5730		6.5673	1.3610	4.5288	4.5288	2.4654	2.4654
H8	3.7855	2.4289	4.9811	4.0694	4.0694	1.3610	6.5673		7.4067	2.6750	2.6750	5.1318	5.1318
H9	3.7855	4.9811	2.4289	4.0694	4.0694	6.5673	1.3610	7.4067		5.1318	5.1318	2.6750	2.6750
H10	2.1923	1.1010	2.7972	2.5269	3.0981	2.4654	4.5288	2.6750	5.1318		1.7980	3.1525	2.5896
H11	2.1923	1.1010	2.7972	3.0981	2.5269	2.4654	4.5288	2.6750	5.1318	1.7980		2.5896	3.1525
H12	2.1923	2.7972	1.1010	3.0981	2.5269	4.5288	2.4654	5.1318	2.6750	3.1525	2.5896		1.7980
H13	2.1923	2.7972	1.1010	2.5269	3.0981	4.5288	2.4654	5.1318	2.6750	2.5896	3.1525	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.856	C1	C2	H10	110.067
C1	C2	H11	110.067	C1	C3	S7	108.856
C1	C3	H12	110.067	C1	C3	H13	110.067
C2	C1	C3	110.339	C2	C1	H4	109.556
C2	C1	H5	109.556	C2	S6	H8	96.037
C3	C1	H4	109.556	C3	C1	H5	109.556
C3	S7	H9	96.037	H4	C1	H5	108.245
S6	C2	H10	109.176	S6	C2	H11	109.176
S7	C3	H12	109.176	S7	C3	H13	109.176
H10	C2	H11	109.477	H12	C3	H13	109.477

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

using model chemistry: BLYP/3-21G*

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	-0.377
2	C	-0.490
3	C	-0.490
4	H	0.213
5	H	0.213
6	S	-0.064
7	S	-0.064
8	H	0.114
9	H	0.114
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208

<r²>	357.557
(<r²>)^1/2	18.909

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

using model chemistry: BLYP/3-21G*

States and conformations

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