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	hartrees
Energy at 0K	-913.365806
Energy at 298.15K	-913.374595
HF Energy	-913.365806
Nuclear repulsion energy	267.403614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	2920	63.36
2	A₁	3188	2897	4.57
3	A₁	2848	2587	4.47
4	A₁	1632	1482	2.87
5	A₁	1619	1471	0.12
6	A₁	1428	1297	36.76
7	A₁	1174	1067	2.84
8	A₁	923	839	0.52
9	A₁	841	764	2.21
10	A₁	317	288	0.50
11	A₁	138	125	0.40
12	A₂	3254	2957	0.00
13	A₂	1441	1310	0.00
14	A₂	1205	1095	0.00
15	A₂	902	820	0.00
16	A₂	207	188	0.00
17	A₂	95	86	0.00
18	B₁	3269	2970	45.47
19	B₁	3222	2927	2.27
20	B₁	1387	1260	2.57
21	B₁	1111	1009	4.00
22	B₁	809	735	2.01
23	B₁	198	180	47.44
24	B₁	104	95	0.00
25	B₂	3205	2912	7.28
26	B₂	2848	2587	14.06
27	B₂	1617	1469	3.33
28	B₂	1521	1382	17.66
29	B₂	1355	1231	26.46
30	B₂	1119	1017	0.30
31	B₂	977	888	2.20
32	B₂	752	683	7.33
33	B₂	357	324	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.259	-0.698
C3	0.000	-1.259	-0.698
H4	0.873	0.000	0.807
H5	-0.873	0.000	0.807
S6	0.000	2.740	0.383
S7	0.000	-2.740	0.383
H8	0.000	3.664	-0.579
H9	0.000	-3.664	-0.579
H10	0.879	1.285	-1.327
H11	-0.879	1.285	-1.327
H12	-0.879	-1.285	-1.327
H13	0.879	-1.285	-1.327

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5256	1.5256	1.0844	1.0844	2.7489	2.7489	3.7391	3.7391	2.1557	2.1557	2.1557	2.1557
C2	1.5256		2.5173	2.1474	2.1474	1.8337	4.1422	2.4087	4.9245	1.0813	1.0813	2.7635	2.7635
C3	1.5256	2.5173		2.1474	2.1474	4.1422	1.8337	4.9245	2.4087	2.7635	2.7635	1.0813	1.0813
H4	1.0844	2.1474	2.1474		1.7466	2.9071	2.9071	4.0140	4.0140	2.4910	3.0455	3.0455	2.4910
H5	1.0844	2.1474	2.1474	1.7466		2.9071	2.9071	4.0140	4.0140	3.0455	2.4910	2.4910	3.0455
S6	2.7489	1.8337	4.1422	2.9071	2.9071		5.4803	1.3339	6.4764	2.4113	2.4113	4.4604	4.4604
S7	2.7489	4.1422	1.8337	2.9071	2.9071	5.4803		6.4764	1.3339	4.4604	4.4604	2.4113	2.4113
H8	3.7391	2.4087	4.9245	4.0140	4.0140	1.3339	6.4764		7.3288	2.6448	2.6448	5.0818	5.0818
H9	3.7391	4.9245	2.4087	4.0140	4.0140	6.4764	1.3339	7.3288		5.0818	5.0818	2.6448	2.6448
H10	2.1557	1.0813	2.7635	2.4910	3.0455	2.4113	4.4604	2.6448	5.0818		1.7579	3.1131	2.5694
H11	2.1557	1.0813	2.7635	3.0455	2.4910	2.4113	4.4604	2.6448	5.0818	1.7579		2.5694	3.1131
H12	2.1557	2.7635	1.0813	3.0455	2.4910	4.4604	2.4113	5.0818	2.6448	3.1131	2.5694		1.7579
H13	2.1557	2.7635	1.0813	2.4910	3.0455	4.4604	2.4113	5.0818	2.6448	2.5694	3.1131	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.489	C1	C2	H10	110.409
C1	C2	H11	110.409	C1	C3	S7	109.489
C1	C3	H12	110.409	C1	C3	H13	110.409
C2	C1	C3	111.184	C2	C1	H4	109.571
C2	C1	H5	109.571	C2	S6	H8	97.753
C3	C1	H4	109.571	C3	C1	H5	109.571
C3	S7	H9	97.753	H4	C1	H5	107.289
S6	C2	H10	108.872	S6	C2	H11	108.872
S7	C3	H12	108.872	S7	C3	H13	108.872
H10	C2	H11	108.754	H12	C3	H13	108.754

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

using model chemistry: HF/TZVP

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	-0.122
2	C	-0.152
3	C	-0.152
4	H	0.093
5	H	0.093
6	S	-0.131
7	S	-0.131
8	H	0.059
9	H	0.059
10	H	0.096
11	H	0.096
12	H	0.096
13	H	0.096

<r²>	347.325
(<r²>)^1/2	18.637

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

using model chemistry: HF/TZVP

States and conformations

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