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	hartrees
Energy at 0K	-915.031990
Energy at 298.15K	-915.040246
Nuclear repulsion energy	265.775210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2958	63.08
2	A₁	2972	2941	0.34
3	A₁	2560	2533	9.00
4	A₁	1472	1457	4.75
5	A₁	1454	1439	0.03
6	A₁	1270	1257	45.97
7	A₁	1076	1065	2.36
8	A₁	825	816	0.82
9	A₁	767	759	0.60
10	A₁	290	287	0.44
11	A₁	123	122	0.16
12	A₂	3031	3000	0.00
13	A₂	1306	1292	0.00
14	A₂	1094	1083	0.00
15	A₂	823	814	0.00
16	A₂	169	168	0.00
17	A₂	80	79	0.00
18	B₁	3047	3015	38.29
19	B₁	3007	2976	0.04
20	B₁	1253	1240	5.52
21	B₁	1000	989	11.23
22	B₁	746	739	7.63
23	B₁	156	155	46.23
24	B₁	101	100	0.16
25	B₂	2980	2949	3.80
26	B₂	2560	2533	20.53
27	B₂	1450	1435	2.78
28	B₂	1343	1329	24.13
29	B₂	1212	1200	14.26
30	B₂	1045	1034	0.09
31	B₂	868	859	0.08
32	B₂	684	677	4.01
33	B₂	319	316	7.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
C2	0.000	1.263	-0.709
C3	0.000	-1.263	-0.709
H4	0.886	0.000	0.813
H5	-0.886	0.000	0.813
S6	0.000	2.744	0.392
S7	0.000	-2.744	0.392
H8	0.000	3.670	-0.608
H9	0.000	-3.670	-0.608
H10	0.894	1.288	-1.350
H11	-0.894	1.288	-1.350
H12	-0.894	-1.288	-1.350
H13	0.894	-1.288	-1.350

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5300	1.5300	1.1032	1.1032	2.7542	2.7542	3.7483	3.7483	2.1738	2.1738	2.1738	2.1738
C2	1.5300		2.5251	2.1664	2.1664	1.8457	4.1551	2.4093	4.9333	1.1008	1.1008	2.7780	2.7780
C3	1.5300	2.5251		2.1664	2.1664	4.1551	1.8457	4.9333	2.4093	2.7780	2.7780	1.1008	1.1008
H4	1.1032	2.1664	2.1664		1.7727	2.9140	2.9140	4.0336	4.0336	2.5168	3.0831	3.0831	2.5168
H5	1.1032	2.1664	2.1664	1.7727		2.9140	2.9140	4.0336	4.0336	3.0831	2.5168	2.5168	3.0831
S6	2.7542	1.8457	4.1551	2.9140	2.9140		5.4880	1.3629	6.4912	2.4402	2.4402	4.4825	4.4825
S7	2.7542	4.1551	1.8457	2.9140	2.9140	5.4880		6.4912	1.3629	4.4825	4.4825	2.4402	2.4402
H8	3.7483	2.4093	4.9333	4.0336	4.0336	1.3629	6.4912		7.3395	2.6500	2.6500	5.0922	5.0922
H9	3.7483	4.9333	2.4093	4.0336	4.0336	6.4912	1.3629	7.3395		5.0922	5.0922	2.6500	2.6500
H10	2.1738	1.1008	2.7780	2.5168	3.0831	2.4402	4.4825	2.6500	5.0922		1.7890	3.1365	2.5763
H11	2.1738	1.1008	2.7780	3.0831	2.5168	2.4402	4.4825	2.6500	5.0922	1.7890		2.5763	3.1365
H12	2.1738	2.7780	1.1008	3.0831	2.5168	4.4825	2.4402	5.0922	2.6500	3.1365	2.5763		1.7890
H13	2.1738	2.7780	1.1008	2.5168	3.0831	4.4825	2.4402	5.0922	2.6500	2.5763	3.1365	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.990	C1	C2	H10	110.373
C1	C2	H11	110.373	C1	C3	S7	108.990
C1	C3	H12	110.373	C1	C3	H13	110.373
C2	C1	C3	111.220	C2	C1	H4	109.653
C2	C1	H5	109.653	C2	S6	H8	96.164
C3	C1	H4	109.653	C3	C1	H5	109.653
C3	S7	H9	96.164	H4	C1	H5	106.910
S6	C2	H10	109.193	S6	C2	H11	109.193
S7	C3	H12	109.193	S7	C3	H13	109.193
H10	C2	H11	108.696	H12	C3	H13	108.696

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

using model chemistry: PBEPBE/6-311G*

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	-0.463
2	C	-0.575
3	C	-0.575
4	H	0.252
5	H	0.252
6	S	-0.103
7	S	-0.103
8	H	0.156
9	H	0.156
10	H	0.251
11	H	0.251
12	H	0.251
13	H	0.251

<r²>	349.249
(<r²>)^1/2	18.688

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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