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	hartrees
Energy at 0K	-913.160228
Energy at 298.15K	-913.168890
Nuclear repulsion energy	263.959186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	2947	81.59
2	A₁	3239	2917	8.19
3	A₁	2668	2402	19.99
4	A₁	1661	1495	6.29
5	A₁	1644	1480	1.24
6	A₁	1453	1309	36.57
7	A₁	1172	1055	4.40
8	A₁	897	808	1.23
9	A₁	807	726	3.16
10	A₁	311	280	0.82
11	A₁	136	123	0.26
12	A₂	3334	3002	0.00
13	A₂	1457	1312	0.00
14	A₂	1232	1109	0.00
15	A₂	923	832	0.00
16	A₂	187	168	0.00
17	A₂	97	87	0.00
18	B₁	3344	3011	71.03
19	B₁	3291	2963	5.99
20	B₁	1411	1270	1.97
21	B₁	1133	1020	1.74
22	B₁	839	755	5.81
23	B₁	177	159	67.51
24	B₁	103	93	0.12
25	B₂	3265	2940	4.74
26	B₂	2668	2402	51.34
27	B₂	1638	1475	5.42
28	B₂	1532	1379	21.75
29	B₂	1399	1259	13.58
30	B₂	1150	1035	0.09
31	B₂	951	856	5.00
32	B₂	695	626	15.79
33	B₂	356	321	14.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
C2	0.000	1.263	-0.726
C3	0.000	-1.263	-0.726
H4	0.873	0.000	0.786
H5	-0.873	0.000	0.786
S6	0.000	2.772	0.399
S7	0.000	-2.772	0.399
H8	0.000	3.734	-0.551
H9	0.000	-3.734	-0.551
H10	0.880	1.304	-1.348
H11	-0.880	1.304	-1.348
H12	-0.880	-1.304	-1.348
H13	0.880	-1.304	-1.348

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5332	1.5332	1.0830	1.0830	2.7838	2.7838	3.7986	3.7986	2.1690	2.1690	2.1690	2.1690
C2	1.5332		2.5251	2.1539	2.1539	1.8825	4.1885	2.4779	5.0000	1.0791	1.0791	2.7843	2.7843
C3	1.5332	2.5251		2.1539	2.1539	4.1885	1.8825	5.0000	2.4779	2.7843	2.7843	1.0791	1.0791
H4	1.0830	2.1539	2.1539		1.7453	2.9319	2.9319	4.0613	4.0613	2.5011	3.0542	3.0542	2.5011
H5	1.0830	2.1539	2.1539	1.7453		2.9319	2.9319	4.0613	4.0613	3.0542	2.5011	2.5011	3.0542
S6	2.7838	1.8825	4.1885	2.9319	2.9319		5.5443	1.3524	6.5755	2.4459	2.4459	4.5219	4.5219
S7	2.7838	4.1885	1.8825	2.9319	2.9319	5.5443		6.5755	1.3524	4.5219	4.5219	2.4459	2.4459
H8	3.7986	2.4779	5.0000	4.0613	4.0613	1.3524	6.5755		7.4687	2.7046	2.7046	5.1769	5.1769
H9	3.7986	5.0000	2.4779	4.0613	4.0613	6.5755	1.3524	7.4687		5.1769	5.1769	2.7046	2.7046
H10	2.1690	1.0791	2.7843	2.5011	3.0542	2.4459	4.5219	2.7046	5.1769		1.7606	3.1475	2.6090
H11	2.1690	1.0791	2.7843	3.0542	2.5011	2.4459	4.5219	2.7046	5.1769	1.7606		2.6090	3.1475
H12	2.1690	2.7843	1.0791	3.0542	2.5011	4.5219	2.4459	5.1769	2.7046	3.1475	2.6090		1.7606
H13	2.1690	2.7843	1.0791	2.5011	3.0542	4.5219	2.4459	5.1769	2.7046	2.6090	3.1475	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.748	C1	C2	H10	111.063
C1	C2	H11	111.063	C1	C3	S7	108.748
C1	C3	H12	111.063	C1	C3	H13	111.063
C2	C1	C3	110.868	C2	C1	H4	109.632
C2	C1	H5	109.632	C2	S6	H8	98.670
C3	C1	H4	109.632	C3	C1	H5	109.632
C3	S7	H9	98.670	H4	C1	H5	107.375
S6	C2	H10	108.278	S6	C2	H11	108.278
S7	C3	H12	108.278	S7	C3	H13	108.278
H10	C2	H11	109.325	H12	C3	H13	109.325

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

using model chemistry: HF/SDD

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	-0.179
2	C	-0.584
3	C	-0.584
4	H	0.203
5	H	0.203
6	S	-0.038
7	S	-0.038
8	H	0.075
9	H	0.075
10	H	0.217
11	H	0.217
12	H	0.217
13	H	0.217

<r²>	355.668
(<r²>)^1/2	18.859

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

using model chemistry: HF/SDD

States and conformations

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