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	hartrees
Energy at 0K	-915.442738
Energy at 298.15K	-915.450931
Nuclear repulsion energy	262.796277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2981	52.04
2	A₁	2966	2961	0.51
3	A₁	2575	2570	3.15
4	A₁	1445	1442	3.23
5	A₁	1427	1424	0.30
6	A₁	1234	1232	20.51
7	A₁	1050	1048	0.66
8	A₁	805	804	0.11
9	A₁	736	734	0.31
10	A₁	282	281	0.26
11	A₁	124	124	0.31
12	A₂	3031	3025	0.00
13	A₂	1277	1274	0.00
14	A₂	1059	1057	0.00
15	A₂	806	804	0.00
16	A₂	171	171	0.00
17	A₂	83	83	0.00
18	B₁	3044	3038	26.29
19	B₁	3002	2996	1.59
20	B₁	1225	1223	2.15
21	B₁	974	973	3.45
22	B₁	725	724	2.87
23	B₁	164	164	25.34
24	B₁	91	91	0.20
25	B₂	2978	2972	3.38
26	B₂	2575	2570	7.85
27	B₂	1421	1419	2.26
28	B₂	1312	1310	15.62
29	B₂	1177	1175	21.96
30	B₂	1015	1013	0.40
31	B₂	850	848	0.02
32	B₂	644	643	7.87
33	B₂	319	318	6.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.157
C2	0.000	1.271	-0.715
C3	0.000	-1.271	-0.715
H4	0.891	0.000	0.813
H5	-0.891	0.000	0.813
S6	0.000	2.783	0.395
S7	0.000	-2.783	0.395
H8	0.000	3.711	-0.609
H9	0.000	-3.711	-0.609
H10	0.899	1.304	-1.355
H11	-0.899	1.304	-1.355
H12	-0.899	-1.304	-1.355
H13	0.899	-1.304	-1.355

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5413	1.5413	1.1062	1.1062	2.7935	2.7935	3.7893	3.7893	2.1895	2.1895	2.1895	2.1895
C2	1.5413		2.5416	2.1780	2.1780	1.8765	4.2035	2.4425	4.9829	1.1037	1.1037	2.8013	2.8013
C3	1.5413	2.5416		2.1780	2.1780	4.2035	1.8765	4.9829	2.4425	2.8013	2.8013	1.1037	1.1037
H4	1.1062	2.1780	2.1780		1.7816	2.9520	2.9520	4.0728	4.0728	2.5297	3.0988	3.0988	2.5297
H5	1.1062	2.1780	2.1780	1.7816		2.9520	2.9520	4.0728	4.0728	3.0988	2.5297	2.5297	3.0988
S6	2.7935	1.8765	4.2035	2.9520	2.9520		5.5666	1.3676	6.5716	2.4615	2.4615	4.5363	4.5363
S7	2.7935	4.2035	1.8765	2.9520	2.9520	5.5666		6.5716	1.3676	4.5363	4.5363	2.4615	2.4615
H8	3.7893	2.4425	4.9829	4.0728	4.0728	1.3676	6.5716		7.4220	2.6751	2.6751	5.1493	5.1493
H9	3.7893	4.9829	2.4425	4.0728	4.0728	6.5716	1.3676	7.4220		5.1493	5.1493	2.6751	2.6751
H10	2.1895	1.1037	2.8013	2.5297	3.0988	2.4615	4.5363	2.6751	5.1493		1.7978	3.1678	2.6083
H11	2.1895	1.1037	2.8013	3.0988	2.5297	2.4615	4.5363	2.6751	5.1493	1.7978		2.6083	3.1678
H12	2.1895	2.8013	1.1037	3.0988	2.5297	4.5363	2.4615	5.1493	2.6751	3.1678	2.6083		1.7978
H13	2.1895	2.8013	1.1037	2.5297	3.0988	4.5363	2.4615	5.1493	2.6751	2.6083	3.1678	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.247	C1	C2	H10	110.659
C1	C2	H11	110.659	C1	C3	S7	109.247
C1	C3	H12	110.659	C1	C3	H13	110.659
C2	C1	C3	111.077	C2	C1	H4	109.604
C2	C1	H5	109.604	C2	S6	H8	96.423
C3	C1	H4	109.604	C3	C1	H5	109.604
C3	S7	H9	96.423	H4	C1	H5	107.269
S6	C2	H10	108.579	S6	C2	H11	108.579
S7	C3	H12	108.579	S7	C3	H13	108.579
H10	C2	H11	109.064	H12	C3	H13	109.064

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.122
2	C	0.696
3	C	0.696
4	H	-0.485
5	H	-0.485
6	S	0.200
7	S	0.200
8	H	-0.010
9	H	-0.010
10	H	-0.481
11	H	-0.481
12	H	-0.481
13	H	-0.481

<r²>	357.930
(<r²>)^1/2	18.919

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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