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	hartrees
Energy at 0K	-914.953885
Energy at 298.15K	-914.962142
Nuclear repulsion energy	265.459285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3001	2951	53.07
2	A₁	2986	2937	1.00
3	A₁	2615	2572	14.92
4	A₁	1484	1460	2.55
5	A₁	1470	1446	0.07
6	A₁	1274	1253	37.77
7	A₁	1080	1062	2.52
8	A₁	829	816	0.90
9	A₁	771	759	1.27
10	A₁	289	285	0.40
11	A₁	123	121	0.18
12	A₂	3045	2995	0.00
13	A₂	1303	1281	0.00
14	A₂	1093	1075	0.00
15	A₂	823	809	0.00
16	A₂	174	171	0.00
17	A₂	85	84	0.00
18	B₁	3060	3010	33.89
19	B₁	3025	2975	0.02
20	B₁	1252	1231	2.78
21	B₁	1001	985	5.34
22	B₁	746	734	5.09
23	B₁	163	160	45.33
24	B₁	98	96	0.04
25	B₂	2992	2943	2.80
26	B₂	2615	2572	33.60
27	B₂	1464	1440	3.71
28	B₂	1350	1328	22.13
29	B₂	1213	1193	17.06
30	B₂	1048	1031	0.08
31	B₂	872	858	0.00
32	B₂	690	679	3.74
33	B₂	319	314	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.160
C2	0.000	1.264	-0.708
C3	0.000	-1.264	-0.708
H4	0.889	0.000	0.817
H5	-0.889	0.000	0.817
S6	0.000	2.748	0.391
S7	0.000	-2.748	0.391
H8	0.000	3.674	-0.605
H9	0.000	-3.674	-0.605
H10	0.896	1.286	-1.352
H11	-0.896	1.286	-1.352
H12	-0.896	-1.286	-1.352
H13	0.896	-1.286	-1.352

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5330	1.5330	1.1053	1.1053	2.7579	2.7579	3.7532	3.7532	2.1778	2.1778	2.1778	2.1778
C2	1.5330		2.5277	2.1707	2.1707	1.8468	4.1598	2.4128	4.9393	1.1037	1.1037	2.7784	2.7784
C3	1.5330	2.5277		2.1707	2.1707	4.1598	1.8468	4.9393	2.4128	2.7784	2.7784	1.1037	1.1037
H4	1.1053	2.1707	2.1707		1.7778	2.9196	2.9196	4.0390	4.0390	2.5217	3.0892	3.0892	2.5217
H5	1.1053	2.1707	2.1707	1.7778		2.9196	2.9196	4.0390	4.0390	3.0892	2.5217	2.5217	3.0892
S6	2.7579	1.8468	4.1598	2.9196	2.9196		5.4964	1.3602	6.4994	2.4452	2.4452	4.4851	4.4851
S7	2.7579	4.1598	1.8468	2.9196	2.9196	5.4964		6.4994	1.3602	4.4851	4.4851	2.4452	2.4452
H8	3.7532	2.4128	4.9393	4.0390	4.0390	1.3602	6.4994		7.3488	2.6580	2.6580	5.0958	5.0958
H9	3.7532	4.9393	2.4128	4.0390	4.0390	6.4994	1.3602	7.3488		5.0958	5.0958	2.6580	2.6580
H10	2.1778	1.1037	2.7784	2.5217	3.0892	2.4452	4.4851	2.6580	5.0958		1.7913	3.1344	2.5721
H11	2.1778	1.1037	2.7784	3.0892	2.5217	2.4452	4.4851	2.6580	5.0958	1.7913		2.5721	3.1344
H12	2.1778	2.7784	1.1037	3.0892	2.5217	4.4851	2.4452	5.0958	2.6580	3.1344	2.5721		1.7913
H13	2.1778	2.7784	1.1037	2.5217	3.0892	4.4851	2.4452	5.0958	2.6580	2.5721	3.1344	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.016	C1	C2	H10	110.310
C1	C2	H11	110.310	C1	C3	S7	109.016
C1	C3	H12	110.310	C1	C3	H13	110.310
C2	C1	C3	111.056	C2	C1	H4	109.657
C2	C1	H5	109.657	C2	S6	H8	96.406
C3	C1	H4	109.657	C3	C1	H5	109.657
C3	S7	H9	96.406	H4	C1	H5	107.073
S6	C2	H10	109.346	S6	C2	H11	109.346
S7	C3	H12	109.346	S7	C3	H13	109.346
H10	C2	H11	108.495	H12	C3	H13	108.495

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

using model chemistry: PBEPBEultrafine/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	-0.306
2	C	-0.442
3	C	-0.442
4	H	0.191
5	H	0.191
6	S	-0.082
7	S	-0.082
8	H	0.106
9	H	0.106
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.190

<r²>	349.367
(<r²>)^1/2	18.691

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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