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	hartrees
Energy at 0K	-915.393111
Energy at 298.15K	-915.401353
Nuclear repulsion energy	263.114423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2970	59.00
2	A₁	2975	2952	0.00
3	A₁	2592	2572	15.64
4	A₁	1484	1473	1.15
5	A₁	1467	1456	0.18
6	A₁	1266	1256	33.85
7	A₁	1057	1049	2.65
8	A₁	813	807	1.02
9	A₁	742	736	1.30
10	A₁	281	279	0.41
11	A₁	123	122	0.22
12	A₂	3036	3012	0.00
13	A₂	1301	1291	0.00
14	A₂	1083	1075	0.00
15	A₂	818	812	0.00
16	A₂	178	177	0.00
17	A₂	93	93	0.00
18	B₁	3050	3027	42.50
19	B₁	3011	2988	0.42
20	B₁	1247	1238	2.01
21	B₁	992	984	4.02
22	B₁	744	738	3.98
23	B₁	169	168	38.79
24	B₁	97	96	0.01
25	B₂	2984	2961	2.43
26	B₂	2592	2572	26.72
27	B₂	1462	1451	2.47
28	B₂	1344	1334	18.23
29	B₂	1209	1200	31.26
30	B₂	1015	1007	0.38
31	B₂	864	857	0.01
32	B₂	650	645	5.72
33	B₂	318	315	9.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.160
C2	0.000	1.272	-0.712
C3	0.000	-1.272	-0.712
H4	0.887	0.000	0.815
H5	-0.887	0.000	0.815
S6	0.000	2.783	0.393
S7	0.000	-2.783	0.393
H8	0.000	3.703	-0.609
H9	0.000	-3.703	-0.609
H10	0.894	1.302	-1.353
H11	-0.894	1.302	-1.353
H12	-0.894	-1.302	-1.353
H13	0.894	-1.302	-1.353

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5420	1.5420	1.1028	1.1028	2.7926	2.7926	3.7818	3.7818	2.1871	2.1871	2.1871	2.1871
C2	1.5420		2.5437	2.1762	2.1762	1.8721	4.2026	2.4332	4.9758	1.1007	1.1007	2.7992	2.7992
C3	1.5420	2.5437		2.1762	2.1762	4.2026	1.8721	4.9758	2.4332	2.7992	2.7992	1.1007	1.1007
H4	1.1028	2.1762	2.1762		1.7747	2.9511	2.9511	4.0651	4.0651	2.5285	3.0932	3.0932	2.5285
H5	1.1028	2.1762	2.1762	1.7747		2.9511	2.9511	4.0651	4.0651	3.0932	2.5285	2.5285	3.0932
S6	2.7926	1.8721	4.2026	2.9511	2.9511		5.5656	1.3605	6.5627	2.4580	2.4580	4.5315	4.5315
S7	2.7926	4.2026	1.8721	2.9511	2.9511	5.5656		6.5627	1.3605	4.5315	4.5315	2.4580	2.4580
H8	3.7818	2.4332	4.9758	4.0651	4.0651	1.3605	6.5627		7.4058	2.6679	2.6679	5.1383	5.1383
H9	3.7818	4.9758	2.4332	4.0651	4.0651	6.5627	1.3605	7.4058		5.1383	5.1383	2.6679	2.6679
H10	2.1871	1.1007	2.7992	2.5285	3.0932	2.4580	4.5315	2.6679	5.1383		1.7888	3.1592	2.6040
H11	2.1871	1.1007	2.7992	3.0932	2.5285	2.4580	4.5315	2.6679	5.1383	1.7888		2.6040	3.1592
H12	2.1871	2.7992	1.1007	3.0932	2.5285	4.5315	2.4580	5.1383	2.6679	3.1592	2.6040		1.7888
H13	2.1871	2.7992	1.1007	2.5285	3.0932	4.5315	2.4580	5.1383	2.6679	2.6040	3.1592	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.381	C1	C2	H10	110.595
C1	C2	H11	110.595	C1	C3	S7	109.381
C1	C3	H12	110.595	C1	C3	H13	110.595
C2	C1	C3	111.141	C2	C1	H4	109.618
C2	C1	H5	109.618	C2	S6	H8	96.364
C3	C1	H4	109.618	C3	C1	H5	109.618
C3	S7	H9	96.364	H4	C1	H5	107.142
S6	C2	H10	108.762	S6	C2	H11	108.762
S7	C3	H12	108.762	S7	C3	H13	108.762
H10	C2	H11	108.701	H12	C3	H13	108.701

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

using model chemistry: BLYP/6-31G**

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	-0.156
2	C	-0.294
3	C	-0.294
4	H	0.121
5	H	0.121
6	S	-0.050
7	S	-0.050
8	H	0.054
9	H	0.054
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124

<r²>	356.607
(<r²>)^1/2	18.884

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

using model chemistry: BLYP/6-31G**

States and conformations

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