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	hartrees
Energy at 0K	-915.422312
Energy at 298.15K	-915.430549
Nuclear repulsion energy	261.444270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2975	48.30
2	A₁	3065	2948	1.43
3	A₁	2502	2407	49.15
4	A₁	1555	1495	6.51
5	A₁	1534	1475	0.07
6	A₁	1325	1275	37.96
7	A₁	1090	1048	4.06
8	A₁	815	784	1.88
9	A₁	747	718	2.79
10	A₁	290	279	0.57
11	A₁	124	120	0.23
12	A₂	3148	3028	0.00
13	A₂	1356	1305	0.00
14	A₂	1131	1088	0.00
15	A₂	857	824	0.00
16	A₂	156	150	0.00
17	A₂	83	80	0.00
18	B₁	3161	3040	38.08
19	B₁	3106	2988	1.77
20	B₁	1306	1256	1.73
21	B₁	1035	996	3.57
22	B₁	782	752	6.20
23	B₁	139	133	56.55
24	B₁	96	92	0.42
25	B₂	3086	2968	1.45
26	B₂	2501	2406	61.60
27	B₂	1527	1469	4.46
28	B₂	1404	1351	22.71
29	B₂	1276	1228	19.65
30	B₂	1069	1028	0.75
31	B₂	856	823	1.25
32	B₂	643	619	8.53
33	B₂	326	313	15.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.139
C2	0.000	1.261	-0.733
C3	0.000	-1.261	-0.733
H4	0.883	0.000	0.789
H5	-0.883	0.000	0.789
S6	0.000	2.797	0.407
S7	0.000	-2.797	0.407
H8	0.000	3.744	-0.598
H9	0.000	-3.744	-0.598
H10	0.892	1.307	-1.362
H11	-0.892	1.307	-1.362
H12	-0.892	-1.307	-1.362
H13	0.892	-1.307	-1.362

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5325	1.5325	1.0963	1.0963	2.8103	2.8103	3.8153	3.8153	2.1809	2.1809	2.1809	2.1809
C2	1.5325		2.5215	2.1641	2.1641	1.9131	4.2152	2.4864	5.0061	1.0930	1.0930	2.7902	2.7902
C3	1.5325	2.5215		2.1641	2.1641	4.2152	1.9131	5.0061	2.4864	2.7902	2.7902	1.0930	1.0930
H4	1.0963	2.1641	2.1641		1.7652	2.9581	2.9581	4.0885	4.0885	2.5169	3.0797	3.0797	2.5169
H5	1.0963	2.1641	2.1641	1.7652		2.9581	2.9581	4.0885	4.0885	3.0797	2.5169	2.5169	3.0797
S6	2.8103	1.9131	4.2152	2.9581	2.9581		5.5948	1.3802	6.6177	2.4795	2.4795	4.5576	4.5576
S7	2.8103	4.2152	1.9131	2.9581	2.9581	5.5948		6.6177	1.3802	4.5576	4.5576	2.4795	2.4795
H8	3.8153	2.4864	5.0061	4.0885	4.0885	1.3802	6.6177		7.4870	2.7051	2.7051	5.1852	5.1852
H9	3.8153	5.0061	2.4864	4.0885	4.0885	6.6177	1.3802	7.4870		5.1852	5.1852	2.7051	2.7051
H10	2.1809	1.0930	2.7902	2.5169	3.0797	2.4795	4.5576	2.7051	5.1852		1.7846	3.1648	2.6137
H11	2.1809	1.0930	2.7902	3.0797	2.5169	2.4795	4.5576	2.7051	5.1852	1.7846		2.6137	3.1648
H12	2.1809	2.7902	1.0930	3.0797	2.5169	4.5576	2.4795	5.1852	2.7051	3.1648	2.6137		1.7846
H13	2.1809	2.7902	1.0930	2.5169	3.0797	4.5576	2.4795	5.1852	2.7051	2.6137	3.1648	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.794	C1	C2	H10	111.229
C1	C2	H11	111.229	C1	C3	S7	108.794
C1	C3	H12	111.229	C1	C3	H13	111.229
C2	C1	C3	110.713	C2	C1	H4	109.706
C2	C1	H5	109.706	C2	S6	H8	96.708
C3	C1	H4	109.706	C3	C1	H5	109.706
C3	S7	H9	96.708	H4	C1	H5	107.236
S6	C2	H10	108.013	S6	C2	H11	108.013
S7	C3	H12	108.013	S7	C3	H13	108.013
H10	C2	H11	109.449	H12	C3	H13	109.449

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

using model chemistry: B3LYP/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	-0.230
2	C	-0.470
3	C	-0.470
4	H	0.173
5	H	0.173
6	S	0.017
7	S	0.017
8	H	0.045
9	H	0.045
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174

<r²>	360.557
(<r²>)^1/2	18.988

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

using model chemistry: B3LYP/6-31G

States and conformations

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