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	hartrees
Energy at 0K	-40.988905
Energy at 298.15K	-40.997657
Nuclear repulsion energy	96.354189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	2932	112.52
2	A₁	3250	2918	11.46
3	A₁	2894	2599	14.49
4	A₁	1636	1469	0.98
5	A₁	1626	1460	0.00
6	A₁	1433	1286	41.08
7	A₁	1185	1064	4.64
8	A₁	937	841	1.55
9	A₁	848	761	3.11
10	A₁	315	283	0.56
11	A₁	137	123	0.36
12	A₂	3315	2977	0.00
13	A₂	1441	1294	0.00
14	A₂	1207	1084	0.00
15	A₂	892	801	0.00
16	A₂	212	190	0.00
17	A₂	95	86	0.00
18	B₁	3331	2991	111.65
19	B₁	3292	2956	1.95
20	B₁	1383	1242	2.57
21	B₁	1101	989	4.51
22	B₁	793	712	2.34
23	B₁	202	182	55.39
24	B₁	104	93	0.00
25	B₂	3257	2925	7.49
26	B₂	2894	2598	36.81
27	B₂	1625	1459	3.09
28	B₂	1531	1375	21.31
29	B₂	1353	1215	38.01
30	B₂	1130	1015	0.89
31	B₂	988	887	2.08
32	B₂	765	687	8.71
33	B₂	355	319	8.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
C2	0.000	1.267	-0.538
C3	0.000	-1.267	-0.538
H4	0.879	0.000	0.981
H5	-0.879	0.000	0.981
S6	0.000	2.751	0.544
S7	0.000	-2.751	0.544
H8	0.000	3.674	-0.424
H9	0.000	-3.674	-0.424
H10	0.884	1.290	-1.171
H11	-0.884	1.290	-1.171
H12	-0.884	-1.290	-1.171
H13	0.884	-1.290	-1.171

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5400	1.5400	1.0900	1.0900	2.7589	2.7589	3.7521	3.7521	2.1725	2.1725	2.1725	2.1725
C2	1.5400		2.5345	2.1649	2.1649	1.8363	4.1614	2.4095	4.9426	1.0880	1.0880	2.7786	2.7786
C3	1.5400	2.5345		2.1649	2.1649	4.1614	1.8363	4.9426	2.4095	2.7786	2.7786	1.0880	1.0880
H4	1.0900	2.1649	2.1649		1.7586	2.9211	2.9211	4.0308	4.0308	2.5091	3.0670	3.0670	2.5091
H5	1.0900	2.1649	2.1649	1.7586		2.9211	2.9211	4.0308	4.0308	3.0670	2.5091	2.5091	3.0670
S6	2.7589	1.8363	4.1614	2.9211	2.9211		5.5022	1.3375	6.4977	2.4206	2.4206	4.4778	4.4778
S7	2.7589	4.1614	1.8363	2.9211	2.9211	5.5022		6.4977	1.3375	4.4778	4.4778	2.4206	2.4206
H8	3.7521	2.4095	4.9426	4.0308	4.0308	1.3375	6.4977		7.3481	2.6506	2.6506	5.0969	5.0969
H9	3.7521	4.9426	2.4095	4.0308	4.0308	6.4977	1.3375	7.3481		5.0969	5.0969	2.6506	2.6506
H10	2.1725	1.0880	2.7786	2.5091	3.0670	2.4206	4.4778	2.6506	5.0969		1.7688	3.1275	2.5792
H11	2.1725	1.0880	2.7786	3.0670	2.5091	2.4206	4.4778	2.6506	5.0969	1.7688		2.5792	3.1275
H12	2.1725	2.7786	1.0880	3.0670	2.5091	4.4778	2.4206	5.0969	2.6506	3.1275	2.5792		1.7688
H13	2.1725	2.7786	1.0880	2.5091	3.0670	4.4778	2.4206	5.0969	2.6506	2.5792	3.1275	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.285	C1	C2	H10	110.341
C1	C2	H11	110.341	C1	C3	S7	109.285
C1	C3	H12	110.341	C1	C3	H13	110.341
C2	C1	C3	110.754	C2	C1	H4	109.620
C2	C1	H5	109.620	C2	S6	H8	97.544
C3	C1	H4	109.620	C3	C1	H5	109.620
C3	S7	H9	97.544	H4	C1	H5	107.547
S6	C2	H10	109.041	S6	C2	H11	109.041
S7	C3	H12	109.041	S7	C3	H13	109.041
H10	C2	H11	108.763	H12	C3	H13	108.763

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

using model chemistry: HF/CEP-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	-0.153
2	C	-0.231
3	C	-0.231
4	H	0.119
5	H	0.119
6	S	-0.161
7	S	-0.161
8	H	0.105
9	H	0.105
10	H	0.123
11	H	0.123
12	H	0.123
13	H	0.123

<r²>	185.382
(<r²>)^1/2	13.616

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

using model chemistry: HF/CEP-31G*

States and conformations

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