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	hartrees
Energy at 0K	-915.000966
Energy at 298.15K	-915.009221
Nuclear repulsion energy	265.033592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2985	2968	52.55
2	A₁	2971	2954	0.02
3	A₁	2613	2598	2.93
4	A₁	1429	1421	2.27
5	A₁	1416	1408	0.11
6	A₁	1225	1217	22.07
7	A₁	1073	1066	0.94
8	A₁	825	820	0.18
9	A₁	767	762	0.45
10	A₁	289	287	0.25
11	A₁	122	121	0.12
12	A₂	3035	3017	0.00
13	A₂	1270	1262	0.00
14	A₂	1055	1049	0.00
15	A₂	804	799	0.00
16	A₂	172	171	0.00
17	A₂	88	88	0.00
18	B₁	3049	3031	33.10
19	B₁	3012	2994	0.07
20	B₁	1221	1214	2.59
21	B₁	968	962	3.84
22	B₁	742	738	4.22
23	B₁	163	162	35.68
24	B₁	98	98	0.05
25	B₂	2978	2961	2.74
26	B₂	2613	2598	12.13
27	B₂	1411	1403	0.83
28	B₂	1312	1305	17.62
29	B₂	1169	1162	17.62
30	B₂	1048	1042	0.02
31	B₂	861	856	0.18
32	B₂	686	682	4.58
33	B₂	318	316	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.156
C2	0.000	1.265	-0.707
C3	0.000	-1.265	-0.707
H4	0.892	0.000	0.819
H5	-0.892	0.000	0.819
S6	0.000	2.752	0.392
S7	0.000	-2.752	0.392
H8	0.000	3.677	-0.613
H9	0.000	-3.677	-0.613
H10	0.900	1.292	-1.355
H11	-0.900	1.292	-1.355
H12	-0.900	-1.292	-1.355
H13	0.900	-1.292	-1.355

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5312	1.5312	1.1113	1.1113	2.7619	2.7619	3.7571	3.7571	2.1825	2.1825	2.1825	2.1825
C2	1.5312		2.5290	2.1734	2.1734	1.8496	4.1641	2.4148	4.9428	1.1094	1.1094	2.7868	2.7868
C3	1.5312	2.5290		2.1734	2.1734	4.1641	1.8496	4.9428	2.4148	2.7868	2.7868	1.1094	1.1094
H4	1.1113	2.1734	2.1734		1.7843	2.9241	2.9241	4.0460	4.0460	2.5287	3.0995	3.0995	2.5287
H5	1.1113	2.1734	2.1734	1.7843		2.9241	2.9241	4.0460	4.0460	3.0995	2.5287	2.5287	3.0995
S6	2.7619	1.8496	4.1641	2.9241	2.9241		5.5036	1.3667	6.5074	2.4483	2.4483	4.4963	4.4963
S7	2.7619	4.1641	1.8496	2.9241	2.9241	5.5036		6.5074	1.3667	4.4963	4.4963	2.4483	2.4483
H8	3.7571	2.4148	4.9428	4.0460	4.0460	1.3667	6.5074		7.3549	2.6553	2.6553	5.1046	5.1046
H9	3.7571	4.9428	2.4148	4.0460	4.0460	6.5074	1.3667	7.3549		5.1046	5.1046	2.6553	2.6553
H10	2.1825	1.1094	2.7868	2.5287	3.0995	2.4483	4.4963	2.6553	5.1046		1.8004	3.1495	2.5842
H11	2.1825	1.1094	2.7868	3.0995	2.5287	2.4483	4.4963	2.6553	5.1046	1.8004		2.5842	3.1495
H12	2.1825	2.7868	1.1094	3.0995	2.5287	4.4963	2.4483	5.1046	2.6553	3.1495	2.5842		1.8004
H13	2.1825	2.7868	1.1094	2.5287	3.0995	4.4963	2.4483	5.1046	2.6553	2.5842	3.1495	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.200	C1	C2	H10	110.473
C1	C2	H11	110.473	C1	C3	S7	109.200
C1	C3	H12	110.473	C1	C3	H13	110.473
C2	C1	C3	111.350	C2	C1	H4	109.645
C2	C1	H5	109.645	C2	S6	H8	96.157
C3	C1	H4	109.645	C3	C1	H5	109.645
C3	S7	H9	96.157	H4	C1	H5	106.803
S6	C2	H10	109.092	S6	C2	H11	109.092
S7	C3	H12	109.092	S7	C3	H13	109.092
H10	C2	H11	108.480	H12	C3	H13	108.480

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.031
2	C	-0.148
3	C	-0.148
4	H	0.053
5	H	0.053
6	S	-0.105
7	S	-0.105
8	H	0.086
9	H	0.086
10	H	0.064
11	H	0.064
12	H	0.064
13	H	0.064

<r²>	350.044
(<r²>)^1/2	18.709

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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