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	hartrees
Energy at 0K	-915.379083
Energy at 298.15K	-915.387325
HF Energy	-915.379083
Nuclear repulsion energy	263.124680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2994	2970	62.02
2	A₁	2977	2953	0.00
3	A₁	2581	2560	22.11
4	A₁	1499	1487	1.16
5	A₁	1482	1470	0.28
6	A₁	1277	1267	36.34
7	A₁	1063	1054	2.80
8	A₁	816	809	1.07
9	A₁	745	739	1.33
10	A₁	282	280	0.42
11	A₁	124	123	0.22
12	A₂	3033	3008	0.00
13	A₂	1311	1300	0.00
14	A₂	1092	1083	0.00
15	A₂	824	818	0.00
16	A₂	181	179	0.00
17	A₂	91	90	0.00
18	B₁	3048	3023	45.92
19	B₁	3009	2985	0.30
20	B₁	1256	1246	2.25
21	B₁	1000	992	4.59
22	B₁	748	742	4.11
23	B₁	172	170	39.42
24	B₁	96	96	0.00
25	B₂	2985	2961	2.49
26	B₂	2580	2559	39.59
27	B₂	1477	1465	2.97
28	B₂	1355	1344	19.22
29	B₂	1221	1211	32.04
30	B₂	1019	1011	0.40
31	B₂	868	861	0.00
32	B₂	653	647	5.55
33	B₂	318	316	9.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
C2	0.000	1.220	-0.676
C3	0.000	-1.220	-0.676
H4	0.850	0.000	0.776
H5	-0.850	0.000	0.776
S6	0.000	2.650	0.348
S7	0.000	-2.650	0.348
H8	0.000	3.514	-0.303
H9	0.000	-3.514	-0.303
H10	0.848	1.213	-1.278
H11	-0.848	1.213	-1.278
H12	-0.848	-1.213	-1.278
H13	0.848	-1.213	-1.278

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4964	1.4964	1.0326	1.0326	2.6546	2.6546	3.5483	3.5483	2.0850	2.0850	2.0850	2.0850
C2	1.4964		2.4399	2.0787	2.0787	1.7590	4.0032	2.3240	4.7485	1.0401	1.0401	2.6461	2.6461
C3	1.4964	2.4399		2.0787	2.0787	4.0032	1.7590	4.7485	2.3240	2.6461	2.6461	1.0401	1.0401
H4	1.0326	2.0787	2.0787		1.7003	2.8157	2.8157	3.7729	3.7729	2.3858	2.9286	2.9286	2.3858
H5	1.0326	2.0787	2.0787	1.7003		2.8157	2.8157	3.7729	3.7729	2.9286	2.3858	2.3858	2.9286
S6	2.6546	1.7590	4.0032	2.8157	2.8157		5.2999	1.0819	6.1981	2.3299	2.3299	4.2764	4.2764
S7	2.6546	4.0032	1.7590	2.8157	2.8157	5.2999		6.1981	1.0819	4.2764	4.2764	2.3299	2.3299
H8	3.5483	2.3240	4.7485	3.7729	3.7729	1.0819	6.1981		7.0277	2.6388	2.6388	4.9004	4.9004
H9	3.5483	4.7485	2.3240	3.7729	3.7729	6.1981	1.0819	7.0277		4.9004	4.9004	2.6388	2.6388
H10	2.0850	1.0401	2.6461	2.3858	2.9286	2.3299	4.2764	2.6388	4.9004		1.6966	2.9607	2.4263
H11	2.0850	1.0401	2.6461	2.9286	2.3858	2.3299	4.2764	2.6388	4.9004	1.6966		2.4263	2.9607
H12	2.0850	2.6461	1.0401	2.9286	2.3858	4.2764	2.3299	4.9004	2.6388	2.9607	2.4263		1.6966
H13	2.0850	2.6461	1.0401	2.3858	2.9286	4.2764	2.3299	4.9004	2.6388	2.4263	2.9607	1.6966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.000	C1	C2	H10	109.250
C1	C2	H11	109.250	C1	C3	S7	109.000
C1	C3	H12	109.250	C1	C3	H13	109.250
C2	C1	C3	109.234	C2	C1	H4	109.187
C2	C1	H5	109.187	C2	S6	H8	107.368
C3	C1	H4	109.187	C3	C1	H5	109.187
C3	S7	H9	107.368	H4	C1	H5	110.838
S6	C2	H10	110.016	S6	C2	H11	110.016
S7	C3	H12	110.016	S7	C3	H13	110.016
H10	C2	H11	109.290	H12	C3	H13	109.290

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

using model chemistry: BLYP/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	-0.236
2	C	-0.364
3	C	-0.364
4	H	0.158
5	H	0.158
6	S	-0.083
7	S	-0.083
8	H	0.086
9	H	0.086
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160

<r²>	356.416
(<r²>)^1/2	18.879

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

using model chemistry: BLYP/6-31G*

States and conformations

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