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	hartrees
Energy at 0K	-915.501894
Energy at 298.15K	-915.510359
Nuclear repulsion energy	267.530621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2943	51.48
2	A₁	3076	2927	0.05
3	A₁	2738	2606	5.14
4	A₁	1512	1439	4.78
5	A₁	1501	1428	0.28
6	A₁	1316	1252	39.83
7	A₁	1115	1061	2.60
8	A₁	868	826	1.10
9	A₁	804	765	0.74
10	A₁	301	286	0.40
11	A₁	128	122	0.23
12	A₂	3144	2992	0.00
13	A₂	1339	1274	0.00
14	A₂	1125	1071	0.00
15	A₂	845	804	0.00
16	A₂	179	170	0.00
17	A₂	94	90	0.00
18	B₁	3157	3004	22.74
19	B₁	3120	2970	0.30
20	B₁	1287	1225	3.51
21	B₁	1033	983	4.33
22	B₁	763	726	3.82
23	B₁	170	162	43.13
24	B₁	103	98	0.01
25	B₂	3086	2937	3.18
26	B₂	2738	2606	16.44
27	B₂	1494	1422	3.40
28	B₂	1397	1330	22.16
29	B₂	1252	1192	10.42
30	B₂	1082	1030	0.04
31	B₂	910	866	0.48
32	B₂	725	690	3.17
33	B₂	332	316	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.257	-0.698
C3	0.000	-1.257	-0.698
H4	0.881	0.000	0.815
H5	-0.881	0.000	0.815
S6	0.000	2.731	0.384
S7	0.000	-2.731	0.384
H8	0.000	3.649	-0.597
H9	0.000	-3.649	-0.597
H10	0.888	1.277	-1.336
H11	-0.888	1.277	-1.336
H12	-0.888	-1.277	-1.336
H13	0.888	-1.277	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5243	1.5243	1.0951	1.0951	2.7400	2.7400	3.7276	3.7276	2.1608	2.1608	2.1608	2.1608
C2	1.5243		2.5135	2.1553	2.1553	1.8293	4.1323	2.3945	4.9069	1.0930	1.0930	2.7595	2.7595
C3	1.5243	2.5135		2.1553	2.1553	4.1323	1.8293	4.9069	2.3945	2.7595	2.7595	1.0930	1.0930
H4	1.0951	2.1553	2.1553		1.7616	2.9018	2.9018	4.0105	4.0105	2.5015	3.0634	3.0634	2.5015
H5	1.0951	2.1553	2.1553	1.7616		2.9018	2.9018	4.0105	4.0105	3.0634	2.5015	2.5015	3.0634
S6	2.7400	1.8293	4.1323	2.9018	2.9018		5.4623	1.3436	6.4552	2.4211	2.4211	4.4512	4.4512
S7	2.7400	4.1323	1.8293	2.9018	2.9018	5.4623		6.4552	1.3436	4.4512	4.4512	2.4211	2.4211
H8	3.7276	2.3945	4.9069	4.0105	4.0105	1.3436	6.4552		7.2981	2.6382	2.6382	5.0598	5.0598
H9	3.7276	4.9069	2.3945	4.0105	4.0105	6.4552	1.3436	7.2981		5.0598	5.0598	2.6382	2.6382
H10	2.1608	1.0930	2.7595	2.5015	3.0634	2.4211	4.4512	2.6382	5.0598		1.7751	3.1104	2.5542
H11	2.1608	1.0930	2.7595	3.0634	2.5015	2.4211	4.4512	2.6382	5.0598	1.7751		2.5542	3.1104
H12	2.1608	2.7595	1.0930	3.0634	2.5015	4.4512	2.4211	5.0598	2.6382	3.1104	2.5542		1.7751
H13	2.1608	2.7595	1.0930	2.5015	3.0634	4.4512	2.4211	5.0598	2.6382	2.5542	3.1104	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.243	C1	C2	H10	110.209
C1	C2	H11	110.209	C1	C3	S7	109.243
C1	C3	H12	110.209	C1	C3	H13	110.209
C2	C1	C3	111.071	C2	C1	H4	109.650
C2	C1	H5	109.650	C2	S6	H8	96.800
C3	C1	H4	109.650	C3	C1	H5	109.650
C3	S7	H9	96.800	H4	C1	H5	107.086
S6	C2	H10	109.285	S6	C2	H11	109.285
S7	C3	H12	109.285	S7	C3	H13	109.285
H10	C2	H11	108.589	H12	C3	H13	108.589

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.159
2	C	-0.496
3	C	-0.496
4	H	0.199
5	H	0.199
6	S	-0.099
7	S	-0.099
8	H	0.074
9	H	0.074
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201

<r²>	345.452
(<r²>)^1/2	18.586

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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