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	hartrees
Energy at 0K	-915.074805
Energy at 298.15K	-915.083042
Nuclear repulsion energy	266.343512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2966	49.03
2	A₁	2966	2945	0.06
3	A₁	2618	2600	1.78
4	A₁	1454	1444	4.60
5	A₁	1437	1427	0.11
6	A₁	1237	1228	20.91
7	A₁	1066	1059	0.84
8	A₁	819	813	0.12
9	A₁	764	759	0.16
10	A₁	288	286	0.26
11	A₁	120	120	0.22
12	A₂	3027	3006	0.00
13	A₂	1282	1273	0.00
14	A₂	1068	1060	0.00
15	A₂	810	805	0.00
16	A₂	167	166	0.00
17	A₂	85	85	0.00
18	B₁	3040	3019	26.43
19	B₁	2999	2978	0.43
20	B₁	1230	1221	2.58
21	B₁	979	972	3.59
22	B₁	736	731	3.79
23	B₁	158	156	30.56
24	B₁	96	95	0.00
25	B₂	2979	2958	4.02
26	B₂	2618	2600	6.63
27	B₂	1433	1423	2.70
28	B₂	1319	1310	14.86
29	B₂	1186	1177	11.91
30	B₂	1037	1029	0.06
31	B₂	858	852	0.03
32	B₂	686	681	4.01
33	B₂	315	313	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.000	1.261	-0.708
C3	0.000	-1.261	-0.708
H4	0.884	0.000	0.811
H5	-0.884	0.000	0.811
S6	0.000	2.738	0.391
S7	0.000	-2.738	0.391
H8	0.000	3.666	-0.597
H9	0.000	-3.666	-0.597
H10	0.893	1.289	-1.347
H11	-0.893	1.289	-1.347
H12	-0.893	-1.289	-1.347
H13	0.893	-1.289	-1.347

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5280	1.5280	1.1012	1.1012	2.7483	2.7483	3.7422	3.7422	2.1717	2.1717	2.1717	2.1717
C2	1.5280		2.5219	2.1633	2.1633	1.8411	4.1474	2.4072	4.9278	1.0985	1.0985	2.7766	2.7766
C3	1.5280	2.5219		2.1633	2.1633	4.1474	1.8411	4.9278	2.4072	2.7766	2.7766	1.0985	1.0985
H4	1.1012	2.1633	2.1633		1.7690	2.9081	2.9081	4.0255	4.0255	2.5140	3.0789	3.0789	2.5140
H5	1.1012	2.1633	2.1633	1.7690		2.9081	2.9081	4.0255	4.0255	3.0789	2.5140	2.5140	3.0789
S6	2.7483	1.8411	4.1474	2.9081	2.9081		5.4764	1.3555	6.4797	2.4325	2.4325	4.4764	4.4764
S7	2.7483	4.1474	1.8411	2.9081	2.9081	5.4764		6.4797	1.3555	4.4764	4.4764	2.4325	2.4325
H8	3.7422	2.4072	4.9278	4.0255	4.0255	1.3555	6.4797		7.3313	2.6469	2.6469	5.0902	5.0902
H9	3.7422	4.9278	2.4072	4.0255	4.0255	6.4797	1.3555	7.3313		5.0902	5.0902	2.6469	2.6469
H10	2.1717	1.0985	2.7766	2.5140	3.0789	2.4325	4.4764	2.6469	5.0902		1.7859	3.1366	2.5786
H11	2.1717	1.0985	2.7766	3.0789	2.5140	2.4325	4.4764	2.6469	5.0902	1.7859		2.5786	3.1366
H12	2.1717	2.7766	1.0985	3.0789	2.5140	4.4764	2.4325	5.0902	2.6469	3.1366	2.5786		1.7859
H13	2.1717	2.7766	1.0985	2.5140	3.0789	4.4764	2.4325	5.0902	2.6469	2.5786	3.1366	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.967	C1	C2	H10	110.483
C1	C2	H11	110.483	C1	C3	S7	108.967
C1	C3	H12	110.483	C1	C3	H13	110.483
C2	C1	C3	111.218	C2	C1	H4	109.662
C2	C1	H5	109.662	C2	S6	H8	96.531
C3	C1	H4	109.662	C3	C1	H5	109.662
C3	S7	H9	96.531	H4	C1	H5	106.875
S6	C2	H10	109.059	S6	C2	H11	109.059
S7	C3	H12	109.059	S7	C3	H13	109.059
H10	C2	H11	108.760	H12	C3	H13	108.760

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.165
2	C	-0.163
3	C	-0.163
4	H	0.110
5	H	0.110
6	S	-0.162
7	S	-0.162
8	H	0.088
9	H	0.088
10	H	0.104
11	H	0.104
12	H	0.104
13	H	0.104

<r²>	347.593
(<r²>)^1/2	18.644

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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