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	hartrees
Energy at 0K	-908.938215
Energy at 298.15K	-908.947031
Nuclear repulsion energy	267.077913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	2926	42.84
2	A₁	3225	2911	0.04
3	A₁	2888	2607	5.91
4	A₁	1665	1503	7.84
5	A₁	1654	1493	0.11
6	A₁	1458	1316	36.99
7	A₁	1168	1054	8.52
8	A₁	912	823	0.59
9	A₁	847	765	2.58
10	A₁	316	285	0.39
11	A₁	143	129	0.23
12	A₂	3283	2963	0.00
13	A₂	1477	1333	0.00
14	A₂	1256	1134	0.00
15	A₂	919	830	0.00
16	A₂	208	188	0.00
17	A₂	104	94	0.00
18	B₁	3301	2979	27.72
19	B₁	3260	2943	0.02
20	B₁	1424	1285	2.08
21	B₁	1129	1019	3.31
22	B₁	823	742	5.52
23	B₁	200	180	50.25
24	B₁	104	94	0.00
25	B₂	3233	2919	6.55
26	B₂	2888	2607	28.07
27	B₂	1647	1487	9.75
28	B₂	1516	1368	13.56
29	B₂	1401	1264	6.71
30	B₂	1095	989	0.00
31	B₂	994	897	0.12
32	B₂	742	670	4.23
33	B₂	368	332	8.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
C2	0.000	1.264	-0.694
C3	0.000	-1.264	-0.694
H4	0.877	0.000	0.824
H5	-0.877	0.000	0.824
S6	0.000	2.748	0.375
S7	0.000	-2.748	0.375
H8	0.000	3.659	-0.590
H9	0.000	-3.659	-0.590
H10	0.880	1.273	-1.321
H11	-0.880	1.273	-1.321
H12	-0.880	-1.273	-1.321
H13	0.880	-1.273	-1.321

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5411	1.5411	1.0833	1.0833	2.7540	2.7540	3.7412	3.7412	2.1616	2.1616	2.1616	2.1616
C2	1.5411		2.5275	2.1610	2.1610	1.8286	4.1513	2.3978	4.9242	1.0810	1.0810	2.7572	2.7572
C3	1.5411	2.5275		2.1610	2.1610	4.1513	1.8286	4.9242	2.3978	2.7572	2.7572	1.0810	1.0810
H4	1.0833	2.1610	2.1610		1.7546	2.9190	2.9190	4.0198	4.0198	2.4939	3.0511	3.0511	2.4939
H5	1.0833	2.1610	2.1610	1.7546		2.9190	2.9190	4.0198	4.0198	3.0511	2.4939	2.4939	3.0511
S6	2.7540	1.8286	4.1513	2.9190	2.9190		5.4952	1.3274	6.4792	2.4138	2.4138	4.4512	4.4512
S7	2.7540	4.1513	1.8286	2.9190	2.9190	5.4952		6.4792	1.3274	4.4512	4.4512	2.4138	2.4138
H8	3.7412	2.3978	4.9242	4.0198	4.0198	1.3274	6.4792		7.3187	2.6469	2.6469	5.0630	5.0630
H9	3.7412	4.9242	2.3978	4.0198	4.0198	6.4792	1.3274	7.3187		5.0630	5.0630	2.6469	2.6469
H10	2.1616	1.0810	2.7572	2.4939	3.0511	2.4138	4.4512	2.6469	5.0630		1.7608	3.0950	2.5453
H11	2.1616	1.0810	2.7572	3.0511	2.4939	2.4138	4.4512	2.6469	5.0630	1.7608		2.5453	3.0950
H12	2.1616	2.7572	1.0810	3.0511	2.4939	4.4512	2.4138	5.0630	2.6469	3.0950	2.5453		1.7608
H13	2.1616	2.7572	1.0810	2.4939	3.0511	4.4512	2.4138	5.0630	2.6469	2.5453	3.0950	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.327	C1	C2	H10	109.803
C1	C2	H11	109.803	C1	C3	S7	109.327
C1	C3	H12	109.803	C1	C3	H13	109.803
C2	C1	C3	110.175	C2	C1	H4	109.619
C2	C1	H5	109.619	C2	S6	H8	97.619
C3	C1	H4	109.619	C3	C1	H5	109.619
C3	S7	H9	97.619	H4	C1	H5	108.156
S6	C2	H10	109.414	S6	C2	H11	109.414
S7	C3	H12	109.414	S7	C3	H13	109.414
H10	C2	H11	109.065	H12	C3	H13	109.065

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

using model chemistry: HF/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	CHELPG
1	C	-0.461	0.364
2	C	-0.574	-0.321
3	C	-0.574	-0.321
4	H	0.249	0.034
5	H	0.249	0.034
6	S	-0.041	-0.379
7	S	-0.041	-0.379
8	H	0.118	0.234
9	H	0.118	0.234
10	H	0.239	0.125
11	H	0.239	0.125
12	H	0.239	0.125
13	H	0.239	0.125

<r²>	348.614
(<r²>)^1/2	18.671

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

using model chemistry: HF/3-21G*

States and conformations

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