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	hartrees
Energy at 0K	-915.281010
Energy at 298.15K	-915.289255
Nuclear repulsion energy	262.738514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2968	46.92
2	A₁	3075	2945	0.72
3	A₁	2530	2423	43.98
4	A₁	1549	1484	8.52
5	A₁	1530	1466	0.45
6	A₁	1329	1273	38.20
7	A₁	1103	1056	4.10
8	A₁	824	789	1.80
9	A₁	764	731	2.80
10	A₁	294	282	0.54
11	A₁	124	119	0.22
12	A₂	3159	3026	0.00
13	A₂	1356	1299	0.00
14	A₂	1138	1090	0.00
15	A₂	858	822	0.00
16	A₂	151	145	0.00
17	A₂	78	74	0.00
18	B₁	3172	3038	33.76
19	B₁	3122	2990	0.85
20	B₁	1308	1252	2.06
21	B₁	1042	998	3.99
22	B₁	782	749	7.34
23	B₁	132	126	60.81
24	B₁	97	93	1.66
25	B₂	3093	2962	1.33
26	B₂	2530	2423	60.37
27	B₂	1522	1458	5.00
28	B₂	1404	1345	24.99
29	B₂	1279	1225	11.19
30	B₂	1088	1042	0.56
31	B₂	861	825	1.45
32	B₂	665	637	6.95
33	B₂	326	312	15.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.144
C2	0.000	1.256	-0.726
C3	0.000	-1.256	-0.726
H4	0.883	0.000	0.794
H5	-0.883	0.000	0.794
S6	0.000	2.782	0.403
S7	0.000	-2.782	0.403
H8	0.000	3.725	-0.601
H9	0.000	-3.725	-0.601
H10	0.892	1.298	-1.357
H11	-0.892	1.298	-1.357
H12	-0.892	-1.298	-1.357
H13	0.892	-1.298	-1.357

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5278	1.5278	1.0965	1.0965	2.7936	2.7936	3.7983	3.7983	2.1753	2.1753	2.1753	2.1753
C2	1.5278		2.5119	2.1606	2.1606	1.8979	4.1924	2.4719	4.9822	1.0936	1.0936	2.7775	2.7775
C3	1.5278	2.5119		2.1606	2.1606	4.1924	1.8979	4.9822	2.4719	2.7775	2.7775	1.0936	1.0936
H4	1.0965	2.1606	2.1606		1.7652	2.9444	2.9444	4.0740	4.0740	2.5123	3.0760	3.0760	2.5123
H5	1.0965	2.1606	2.1606	1.7652		2.9444	2.9444	4.0740	4.0740	3.0760	2.5123	2.5123	3.0760
S6	2.7936	1.8979	4.1924	2.9444	2.9444		5.5631	1.3771	6.5831	2.4689	2.4689	4.5312	4.5312
S7	2.7936	4.1924	1.8979	2.9444	2.9444	5.5631		6.5831	1.3771	4.5312	4.5312	2.4689	2.4689
H8	3.7983	2.4719	4.9822	4.0740	4.0740	1.3771	6.5831		7.4492	2.6943	2.6943	5.1566	5.1566
H9	3.7983	4.9822	2.4719	4.0740	4.0740	6.5831	1.3771	7.4492		5.1566	5.1566	2.6943	2.6943
H10	2.1753	1.0936	2.7775	2.5123	3.0760	2.4689	4.5312	2.6943	5.1566		1.7847	3.1495	2.5950
H11	2.1753	1.0936	2.7775	3.0760	2.5123	2.4689	4.5312	2.6943	5.1566	1.7847		2.5950	3.1495
H12	2.1753	2.7775	1.0936	3.0760	2.5123	4.5312	2.4689	5.1566	2.6943	3.1495	2.5950		1.7847
H13	2.1753	2.7775	1.0936	2.5123	3.0760	4.5312	2.4689	5.1566	2.6943	2.5950	3.1495	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.790	C1	C2	H10	111.079
C1	C2	H11	111.079	C1	C3	S7	108.790
C1	C3	H12	111.079	C1	C3	H13	111.079
C2	C1	C3	110.588	C2	C1	H4	109.746
C2	C1	H5	109.746	C2	S6	H8	96.720
C3	C1	H4	109.746	C3	C1	H5	109.746
C3	S7	H9	96.720	H4	C1	H5	107.206
S6	C2	H10	108.215	S6	C2	H11	108.215
S7	C3	H12	108.215	S7	C3	H13	108.215
H10	C2	H11	109.371	H12	C3	H13	109.371

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

using model chemistry: B3PW91/6-31G

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	-0.290
2	C	-0.543
3	C	-0.543
4	H	0.203
5	H	0.203
6	S	0.023
7	S	0.023
8	H	0.058
9	H	0.058
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.202

<r²>	356.750
(<r²>)^1/2	18.888

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

using model chemistry: B3PW91/6-31G

States and conformations

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