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	hartrees
Energy at 0K	-915.070995
Energy at 298.15K	-915.079216
HF Energy	-915.070995
Nuclear repulsion energy	266.848067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2952	48.84
2	A₁	2970	2934	0.01
3	A₁	2621	2590	1.44
4	A₁	1453	1436	4.56
5	A₁	1436	1419	0.11
6	A₁	1238	1223	22.10
7	A₁	1069	1056	0.86
8	A₁	823	813	0.19
9	A₁	769	760	0.12
10	A₁	289	285	0.24
11	A₁	121	119	0.22
12	A₂	3030	2993	0.00
13	A₂	1281	1265	0.00
14	A₂	1067	1054	0.00
15	A₂	809	799	0.00
16	A₂	170	168	0.00
17	A₂	80	79	0.00
18	B₁	3044	3007	25.56
19	B₁	3004	2968	0.24
20	B₁	1229	1214	2.63
21	B₁	979	967	4.47
22	B₁	733	724	3.69
23	B₁	161	159	29.95
24	B₁	92	91	0.01
25	B₂	2981	2945	4.19
26	B₂	2621	2590	5.88
27	B₂	1432	1415	3.05
28	B₂	1320	1304	14.56
29	B₂	1186	1172	11.73
30	B₂	1039	1026	0.02
31	B₂	863	852	0.00
32	B₂	691	683	3.38
33	B₂	316	312	5.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
C2	0.000	1.218	-0.676
C3	0.000	-1.218	-0.676
H4	0.851	0.000	0.777
H5	-0.851	0.000	0.777
S6	0.000	2.643	0.348
S7	0.000	-2.643	0.348
H8	0.000	3.507	-0.304
H9	0.000	-3.507	-0.304
H10	0.849	1.211	-1.278
H11	-0.849	1.211	-1.278
H12	-0.849	-1.211	-1.278
H13	0.849	-1.211	-1.278

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4940	1.4940	1.0332	1.0332	2.6478	2.6478	3.5417	3.5417	2.0836	2.0836	2.0836	2.0836
C2	1.4940		2.4351	2.0773	2.0773	1.7551	3.9941	2.3193	4.7391	1.0404	1.0404	2.6421	2.6421
C3	1.4940	2.4351		2.0773	2.0773	3.9941	1.7551	4.7391	2.3193	2.6421	2.6421	1.0404	1.0404
H4	1.0332	2.0773	2.0773		1.7011	2.8095	2.8095	3.7671	3.7671	2.3847	2.9282	2.9282	2.3847
H5	1.0332	2.0773	2.0773	1.7011		2.8095	2.8095	3.7671	3.7671	2.9282	2.3847	2.3847	2.9282
S6	2.6478	1.7551	3.9941	2.8095	2.8095		5.2863	1.0825	6.1846	2.3267	2.3267	4.2682	4.2682
S7	2.6478	3.9941	1.7551	2.8095	2.8095	5.2863		6.1846	1.0825	4.2682	4.2682	2.3267	2.3267
H8	3.5417	2.3193	4.7391	3.7671	3.7671	1.0825	6.1846		7.0139	2.6341	2.6341	4.8915	4.8915
H9	3.5417	4.7391	2.3193	3.7671	3.7671	6.1846	1.0825	7.0139		4.8915	4.8915	2.6341	2.6341
H10	2.0836	1.0404	2.6421	2.3847	2.9282	2.3267	4.2682	2.6341	4.8915		1.6973	2.9576	2.4221
H11	2.0836	1.0404	2.6421	2.9282	2.3847	2.3267	4.2682	2.6341	4.8915	1.6973		2.4221	2.9576
H12	2.0836	2.6421	1.0404	2.9282	2.3847	4.2682	2.3267	4.8915	2.6341	2.9576	2.4221		1.6973
H13	2.0836	2.6421	1.0404	2.3847	2.9282	4.2682	2.3267	4.8915	2.6341	2.4221	2.9576	1.6973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.898	C1	C2	H10	109.281
C1	C2	H11	109.281	C1	C3	S7	108.898
C1	C3	H12	109.281	C1	C3	H13	109.281
C2	C1	C3	109.161	C2	C1	H4	109.209
C2	C1	H5	109.209	C2	S6	H8	107.255
C3	C1	H4	109.209	C3	C1	H5	109.209
C3	S7	H9	107.255	H4	C1	H5	110.821
S6	C2	H10	110.029	S6	C2	H11	110.029
S7	C3	H12	110.029	S7	C3	H13	110.029
H10	C2	H11	109.304	H12	C3	H13	109.304

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.108
2	C	-0.142
3	C	-0.142
4	H	0.093
5	H	0.093
6	S	-0.196
7	S	-0.196
8	H	0.101
9	H	0.101
10	H	0.099
11	H	0.099
12	H	0.099
13	H	0.099

<r²>	346.419
(<r²>)^1/2	18.612

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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