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	hartrees
Energy at 0K	-139.302378
Energy at 298.15K	-139.310676
Nuclear repulsion energy	139.987826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2972	67.96
2	A₁	3067	2948	1.77
3	A₁	2499	2402	30.82
4	A₁	1529	1470	7.65
5	A₁	1508	1449	2.15
6	A₁	1322	1270	31.94
7	A₁	1091	1048	3.04
8	A₁	824	792	1.16
9	A₁	749	720	1.41
10	A₁	287	276	0.54
11	A₁	124	119	0.10
12	A₂	3155	3033	0.00
13	A₂	1337	1285	0.00
14	A₂	1123	1080	0.00
15	A₂	851	818	0.00
16	A₂	171	164	0.00
17	A₂	89	86	0.00
18	B₁	3169	3046	69.41
19	B₁	3119	2998	2.15
20	B₁	1291	1241	2.42
21	B₁	1030	990	3.20
22	B₁	784	753	12.26
23	B₁	164	157	57.27
24	B₁	96	93	0.08
25	B₂	3085	2965	2.55
26	B₂	2498	2401	52.58
27	B₂	1502	1444	2.45
28	B₂	1393	1339	23.77
29	B₂	1277	1228	4.24
30	B₂	1080	1038	0.38
31	B₂	868	834	0.63
32	B₂	647	622	7.68
33	B₂	326	313	12.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.352
C2	0.000	1.267	-0.522
C3	0.000	-1.267	-0.522
H4	0.885	0.000	1.002
H5	-0.885	0.000	1.002
S6	0.000	2.794	0.624
S7	0.000	-2.794	0.624
H8	0.000	3.749	-0.372
H9	0.000	-3.749	-0.372
H10	0.894	1.311	-1.152
H11	-0.894	1.311	-1.152
H12	-0.894	-1.311	-1.152
H13	0.894	-1.311	-1.152

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5392	1.5392	1.0977	1.0977	2.8076	2.8076	3.8187	3.8187	2.1865	2.1865	2.1865	2.1865
C2	1.5392		2.5340	2.1701	2.1701	1.9096	4.2200	2.4869	5.0186	1.0946	1.0946	2.8006	2.8006
C3	1.5392	2.5340		2.1701	2.1701	4.2200	1.9096	5.0186	2.4869	2.8006	2.8006	1.0946	1.0946
H4	1.0977	2.1701	2.1701		1.7703	2.9554	2.9554	4.0900	4.0900	2.5212	3.0857	3.0857	2.5212
H5	1.0977	2.1701	2.1701	1.7703		2.9554	2.9554	4.0900	4.0900	3.0857	2.5212	2.5212	3.0857
S6	2.8076	1.9096	4.2200	2.9554	2.9554		5.5888	1.3802	6.6192	2.4807	2.4807	4.5618	4.5618
S7	2.8076	4.2200	1.9096	2.9554	2.9554	5.5888		6.6192	1.3802	4.5618	4.5618	2.4807	2.4807
H8	3.8187	2.4869	5.0186	4.0900	4.0900	1.3802	6.6192		7.4988	2.7114	2.7114	5.1978	5.1978
H9	3.8187	5.0186	2.4869	4.0900	4.0900	6.6192	1.3802	7.4988		5.1978	5.1978	2.7114	2.7114
H10	2.1865	1.0946	2.8006	2.5212	3.0857	2.4807	4.5618	2.7114	5.1978		1.7879	3.1739	2.6224
H11	2.1865	1.0946	2.8006	3.0857	2.5212	2.4807	4.5618	2.7114	5.1978	1.7879		2.6224	3.1739
H12	2.1865	2.8006	1.0946	3.0857	2.5212	4.5618	2.4807	5.1978	2.7114	3.1739	2.6224		1.7879
H13	2.1865	2.8006	1.0946	2.5212	3.0857	4.5618	2.4807	5.1978	2.7114	2.6224	3.1739	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.518	C1	C2	H10	111.108
C1	C2	H11	111.108	C1	C3	S7	108.518
C1	C3	H12	111.108	C1	C3	H13	111.108
C2	C1	C3	110.801	C2	C1	H4	109.625
C2	C1	H5	109.625	C2	S6	H8	96.901
C3	C1	H4	109.625	C3	C1	H5	109.625
C3	S7	H9	96.901	H4	C1	H5	107.476
S6	C2	H10	108.250	S6	C2	H11	108.250
S7	C3	H12	108.250	S7	C3	H13	108.250
H10	C2	H11	109.513	H12	C3	H13	109.513

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

using model chemistry: B3LYP/LANL2DZ

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	-0.228
2	C	-0.625
3	C	-0.625
4	H	0.221
5	H	0.221
6	S	-0.036
7	S	-0.036
8	H	0.078
9	H	0.078
10	H	0.238
11	H	0.238
12	H	0.238
13	H	0.238

<r²>	198.397
(<r²>)^1/2	14.085

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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