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	hartrees
Energy at 0K	-911.020133
Energy at 298.15K	-911.028629
HF Energy	-911.020133
Nuclear repulsion energy	266.841802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	2984	28.16
2	A₁	3130	2964	0.08
3	A₁	2801	2653	4.70
4	A₁	1571	1488	8.48
5	A₁	1560	1478	0.12
6	A₁	1368	1296	35.33
7	A₁	1103	1045	4.91
8	A₁	854	809	0.21
9	A₁	803	760	2.15
10	A₁	306	290	0.37
11	A₁	121	115	0.14
12	A₂	3196	3027	0.00
13	A₂	1391	1317	0.00
14	A₂	1189	1126	0.00
15	A₂	887	841	0.00
16	A₂	181	171	0.00
17	A₂	89	85	0.00
18	B₁	3210	3041	16.48
19	B₁	3170	3003	0.00
20	B₁	1341	1271	2.86
21	B₁	1070	1013	4.46
22	B₁	808	765	6.36
23	B₁	155	147	40.12
24	B₁	114	108	10.59
25	B₂	3144	2978	5.02
26	B₂	2801	2653	16.88
27	B₂	1553	1471	8.00
28	B₂	1426	1351	16.03
29	B₂	1315	1246	3.35
30	B₂	1067	1011	0.11
31	B₂	906	859	0.01
32	B₂	718	680	3.26
33	B₂	338	320	8.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.178
C2	0.000	1.263	-0.706
C3	0.000	-1.263	-0.706
H4	0.888	0.000	0.820
H5	-0.888	0.000	0.820
S6	0.000	2.736	0.385
S7	0.000	-2.736	0.385
H8	0.000	3.650	-0.594
H9	0.000	-3.650	-0.594
H10	0.892	1.270	-1.338
H11	-0.892	1.270	-1.338
H12	-0.892	-1.270	-1.338
H13	0.892	-1.270	-1.338

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5411	1.5411	1.0956	1.0956	2.7433	2.7433	3.7311	3.7311	2.1694	2.1694	2.1694	2.1694
C2	1.5411		2.5254	2.1703	2.1703	1.8325	4.1442	2.3902	4.9143	1.0934	1.0934	2.7585	2.7585
C3	1.5411	2.5254		2.1703	2.1703	4.1442	1.8325	4.9143	2.3902	2.7585	2.7585	1.0934	1.0934
H4	1.0956	2.1703	2.1703		1.7753	2.9087	2.9087	4.0141	4.0141	2.5042	3.0720	3.0720	2.5042
H5	1.0956	2.1703	2.1703	1.7753		2.9087	2.9087	4.0141	4.0141	3.0720	2.5042	2.5042	3.0720
S6	2.7433	1.8325	4.1442	2.9087	2.9087		5.4710	1.3398	6.4604	2.4314	2.4314	4.4505	4.4505
S7	2.7433	4.1442	1.8325	2.9087	2.9087	5.4710		6.4604	1.3398	4.4505	4.4505	2.4314	2.4314
H8	3.7311	2.3902	4.9143	4.0141	4.0141	1.3398	6.4604		7.3007	2.6486	2.6486	5.0554	5.0554
H9	3.7311	4.9143	2.3902	4.0141	4.0141	6.4604	1.3398	7.3007		5.0554	5.0554	2.6486	2.6486
H10	2.1694	1.0934	2.7585	2.5042	3.0720	2.4314	4.4505	2.6486	5.0554		1.7834	3.1034	2.5398
H11	2.1694	1.0934	2.7585	3.0720	2.5042	2.4314	4.4505	2.6486	5.0554	1.7834		2.5398	3.1034
H12	2.1694	2.7585	1.0934	3.0720	2.5042	4.4505	2.4314	5.0554	2.6486	3.1034	2.5398		1.7834
H13	2.1694	2.7585	1.0934	2.5042	3.0720	4.4505	2.4314	5.0554	2.6486	2.5398	3.1034	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.509	C1	C2	H10	109.700
C1	C2	H11	109.700	C1	C3	S7	108.509
C1	C3	H12	109.700	C1	C3	H13	109.700
C2	C1	C3	110.043	C2	C1	H4	109.637
C2	C1	H5	109.637	C2	S6	H8	96.549
C3	C1	H4	109.637	C3	C1	H5	109.637
C3	S7	H9	96.549	H4	C1	H5	108.222
S6	C2	H10	109.815	S6	C2	H11	109.815
S7	C3	H12	109.815	S7	C3	H13	109.815
H10	C2	H11	109.288	H12	C3	H13	109.288

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

using model chemistry: M06-2X/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	-0.432
2	C	-0.552
3	C	-0.552
4	H	0.236
5	H	0.236
6	S	-0.059
7	S	-0.059
8	H	0.130
9	H	0.130
10	H	0.230
11	H	0.230
12	H	0.230
13	H	0.230

<r²>	346.419
(<r²>)^1/2	18.612

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

using model chemistry: M06-2X/3-21G*

States and conformations

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