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	hartrees
Energy at 0K	-910.383778
Energy at 298.15K	-910.391724
Nuclear repulsion energy	261.215272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2998	31.71
2	A₁	3004	2977	0.03
3	A₁	2391	2369	30.96
4	A₁	1510	1496	8.69
5	A₁	1490	1477	0.86
6	A₁	1272	1260	34.59
7	A₁	1057	1048	3.57
8	A₁	795	788	1.18
9	A₁	735	729	2.46
10	A₁	285	282	0.53
11	A₁	121	120	0.16
12	A₂	3083	3055	0.00
13	A₂	1332	1320	0.00
14	A₂	1111	1101	0.00
15	A₂	815	808	0.00
16	A₂	140	139	0.00
17	A₂	29	28	0.00
18	B₁	3097	3069	23.33
19	B₁	3047	3019	0.09
20	B₁	1276	1265	2.16
21	B₁	987	978	3.08
22	B₁	758	751	8.72
23	B₁	107	106	21.81
24	B₁	82	81	38.29
25	B₂	3019	2991	1.10
26	B₂	2391	2369	42.96
27	B₂	1480	1467	5.50
28	B₂	1347	1334	26.15
29	B₂	1226	1215	9.44
30	B₂	1032	1022	1.71
31	B₂	839	831	1.19
32	B₂	637	631	7.01
33	B₂	320	317	15.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.143
C2	0.000	1.258	-0.743
C3	0.000	-1.258	-0.743
H4	0.895	0.000	0.790
H5	-0.895	0.000	0.790
S6	0.000	2.789	0.411
S7	0.000	-2.789	0.411
H8	0.000	3.731	-0.607
H9	0.000	-3.731	-0.607
H10	0.905	1.299	-1.370
H11	-0.905	1.299	-1.370
H12	-0.905	-1.299	-1.370
H13	0.905	-1.299	-1.370

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5387	1.5387	1.1046	1.1046	2.8015	2.8015	3.8054	3.8054	2.1898	2.1898	2.1898	2.1898
C2	1.5387		2.5155	2.1759	2.1759	1.9173	4.2078	2.4767	4.9904	1.1015	1.1015	2.7833	2.7833
C3	1.5387	2.5155		2.1759	2.1759	4.2078	1.9173	4.9904	2.4767	2.7833	2.7833	1.1015	1.1015
H4	1.1046	2.1759	2.1759		1.7908	2.9533	2.9533	4.0831	4.0831	2.5205	3.0973	3.0973	2.5205
H5	1.1046	2.1759	2.1759	1.7908		2.9533	2.9533	4.0831	4.0831	3.0973	2.5205	2.5205	3.0973
S6	2.8015	1.9173	4.2078	2.9533	2.9533		5.5773	1.3870	6.5984	2.4924	2.4924	4.5494	4.5494
S7	2.8015	4.2078	1.9173	2.9533	2.9533	5.5773		6.5984	1.3870	4.5494	4.5494	2.4924	2.4924
H8	3.8054	2.4767	4.9904	4.0831	4.0831	1.3870	6.5984		7.4614	2.7049	2.7049	5.1667	5.1667
H9	3.8054	4.9904	2.4767	4.0831	4.0831	6.5984	1.3870	7.4614		5.1667	5.1667	2.7049	2.7049
H10	2.1898	1.1015	2.7833	2.5205	3.0973	2.4924	4.5494	2.7049	5.1667		1.8096	3.1654	2.5972
H11	2.1898	1.1015	2.7833	3.0973	2.5205	2.4924	4.5494	2.7049	5.1667	1.8096		2.5972	3.1654
H12	2.1898	2.7833	1.1015	3.0973	2.5205	4.5494	2.4924	5.1667	2.7049	3.1654	2.5972		1.8096
H13	2.1898	2.7833	1.1015	2.5205	3.0973	4.5494	2.4924	5.1667	2.7049	2.5972	3.1654	1.8096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	107.811	C1	C2	H10	110.987
C1	C2	H11	110.987	C1	C3	S7	107.811
C1	C3	H12	110.987	C1	C3	H13	110.987
C2	C1	C3	109.656	C2	C1	H4	109.715
C2	C1	H5	109.715	C2	S6	H8	95.764
C3	C1	H4	109.715	C3	C1	H5	109.715
C3	S7	H9	95.764	H4	C1	H5	108.306
S6	C2	H10	108.246	S6	C2	H11	108.246
S7	C3	H12	108.246	S7	C3	H13	108.246
H10	C2	H11	110.445	H12	C3	H13	110.445

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

using model chemistry: PBEPBE/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
1	C	-0.408
2	C	-0.629
3	C	-0.629
4	H	0.247
5	H	0.247
6	S	0.007
7	S	0.007
8	H	0.089
9	H	0.089
10	H	0.245
11	H	0.245
12	H	0.245
13	H	0.245

<r²>	359.087
(<r²>)^1/2	18.950

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

using model chemistry: PBEPBE/3-21G

States and conformations

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