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	hartrees
Energy at 0K	-910.799152
Energy at 298.15K	-910.807415
Nuclear repulsion energy	262.773913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	2984	29.32
2	A₁	3082	2962	0.00
3	A₁	2474	2378	27.76
4	A₁	1550	1490	10.18
5	A₁	1532	1473	1.65
6	A₁	1320	1269	35.61
7	A₁	1086	1044	4.43
8	A₁	823	791	1.36
9	A₁	760	731	2.99
10	A₁	293	282	0.53
11	A₁	126	121	0.19
12	A₂	3163	3040	0.00
13	A₂	1373	1320	0.00
14	A₂	1150	1105	0.00
15	A₂	839	807	0.00
16	A₂	154	148	0.00
17	A₂	81	78	0.00
18	B₁	3176	3053	20.12
19	B₁	3126	3005	0.18
20	B₁	1317	1266	2.05
21	B₁	1022	982	2.80
22	B₁	775	745	8.78
23	B₁	133	128	61.80
24	B₁	99	95	2.11
25	B₂	3098	2978	1.75
26	B₂	2474	2378	43.17
27	B₂	1522	1463	6.83
28	B₂	1394	1340	25.13
29	B₂	1272	1223	7.71
30	B₂	1057	1016	1.05
31	B₂	869	835	1.83
32	B₂	659	634	7.03
33	B₂	331	318	15.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.147
C2	0.000	1.253	-0.735
C3	0.000	-1.253	-0.735
H4	0.888	0.000	0.789
H5	-0.888	0.000	0.789
S6	0.000	2.776	0.406
S7	0.000	-2.776	0.406
H8	0.000	3.716	-0.597
H9	0.000	-3.716	-0.597
H10	0.897	1.292	-1.358
H11	-0.897	1.292	-1.358
H12	-0.897	-1.292	-1.358
H13	0.897	-1.292	-1.358

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5320	1.5320	1.0962	1.0962	2.7876	2.7876	3.7896	3.7896	2.1770	2.1770	2.1770	2.1770
C2	1.5320		2.5057	2.1637	2.1637	1.9026	4.1868	2.4670	4.9707	1.0931	1.0931	2.7696	2.7696
C3	1.5320	2.5057		2.1637	2.1637	4.1868	1.9026	4.9707	2.4670	2.7696	2.7696	1.0931	1.0931
H4	1.0962	2.1637	2.1637		1.7763	2.9393	2.9393	4.0643	4.0643	2.5063	3.0771	3.0771	2.5063
H5	1.0962	2.1637	2.1637	1.7763		2.9393	2.9393	4.0643	4.0643	3.0771	2.5063	2.5063	3.0771
S6	2.7876	1.9026	4.1868	2.9393	2.9393		5.5512	1.3747	6.5685	2.4733	2.4733	4.5236	4.5236
S7	2.7876	4.1868	1.9026	2.9393	2.9393	5.5512		6.5685	1.3747	4.5236	4.5236	2.4733	2.4733
H8	3.7896	2.4670	4.9707	4.0643	4.0643	1.3747	6.5685		7.4319	2.6943	2.6943	5.1445	5.1445
H9	3.7896	4.9707	2.4670	4.0643	4.0643	6.5685	1.3747	7.4319		5.1445	5.1445	2.6943	2.6943
H10	2.1770	1.0931	2.7696	2.5063	3.0771	2.4733	4.5236	2.6943	5.1445		1.7944	3.1462	2.5843
H11	2.1770	1.0931	2.7696	3.0771	2.5063	2.4733	4.5236	2.6943	5.1445	1.7944		2.5843	3.1462
H12	2.1770	2.7696	1.0931	3.0771	2.5063	4.5236	2.4733	5.1445	2.6943	3.1462	2.5843		1.7944
H13	2.1770	2.7696	1.0931	2.5063	3.0771	4.5236	2.4733	5.1445	2.6943	2.5843	3.1462	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.027	C1	C2	H10	110.949
C1	C2	H11	110.949	C1	C3	S7	108.027
C1	C3	H12	110.949	C1	C3	H13	110.949
C2	C1	C3	109.730	C2	C1	H4	109.715
C2	C1	H5	109.715	C2	S6	H8	96.324
C3	C1	H4	109.715	C3	C1	H5	109.715
C3	S7	H9	96.324	H4	C1	H5	108.228
S6	C2	H10	108.242	S6	C2	H11	108.242
S7	C3	H12	108.242	S7	C3	H13	108.242
H10	C2	H11	110.321	H12	C3	H13	110.321

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

using model chemistry: B3PW91/3-21G

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	-0.429
2	C	-0.657
3	C	-0.657
4	H	0.258
5	H	0.258
6	S	0.017
7	S	0.017
8	H	0.088
9	H	0.088
10	H	0.255
11	H	0.255
12	H	0.255
13	H	0.255

<r²>	355.808
(<r²>)^1/2	18.863

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

using model chemistry: B3PW91/3-21G

States and conformations

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