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	hartrees
Energy at 0K	-915.465993
Energy at 298.15K	-915.474215
Nuclear repulsion energy	263.372219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2975	68.69
2	A₁	2963	2956	0.09
3	A₁	2526	2520	14.67
4	A₁	1488	1484	3.66
5	A₁	1468	1464	0.00
6	A₁	1277	1274	45.25
7	A₁	1057	1055	2.87
8	A₁	811	809	0.89
9	A₁	739	737	0.70
10	A₁	282	281	0.45
11	A₁	124	123	0.20
12	A₂	3020	3012	0.00
13	A₂	1314	1310	0.00
14	A₂	1097	1094	0.00
15	A₂	825	823	0.00
16	A₂	170	170	0.00
17	A₂	86	85	0.00
18	B₁	3035	3027	46.94
19	B₁	2992	2985	0.70
20	B₁	1258	1255	5.00
21	B₁	1000	998	10.84
22	B₁	748	746	7.04
23	B₁	160	160	40.41
24	B₁	98	97	0.01
25	B₂	2973	2966	3.30
26	B₂	2526	2520	26.74
27	B₂	1463	1460	2.80
28	B₂	1348	1344	21.35
29	B₂	1222	1219	24.86
30	B₂	1014	1012	0.51
31	B₂	864	862	0.10
32	B₂	645	644	5.85
33	B₂	319	318	7.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.000	1.271	-0.714
C3	0.000	-1.271	-0.714
H4	0.885	0.000	0.810
H5	-0.885	0.000	0.810
S6	0.000	2.778	0.395
S7	0.000	-2.778	0.395
H8	0.000	3.699	-0.612
H9	0.000	-3.699	-0.612
H10	0.893	1.304	-1.352
H11	-0.893	1.304	-1.352
H12	-0.893	-1.304	-1.352
H13	0.893	-1.304	-1.352

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5400	1.5400	1.1011	1.1011	2.7888	2.7888	3.7777	3.7777	2.1839	2.1839	2.1839	2.1839
C2	1.5400		2.5430	2.1730	2.1730	1.8709	4.1990	2.4297	4.9716	1.0983	1.0983	2.7996	2.7996
C3	1.5400	2.5430		2.1730	2.1730	4.1990	1.8709	4.9716	2.4297	2.7996	2.7996	1.0983	1.0983
H4	1.1011	2.1730	2.1730		1.7704	2.9454	2.9454	4.0605	4.0605	2.5248	3.0882	3.0882	2.5248
H5	1.1011	2.1730	2.1730	1.7704		2.9454	2.9454	4.0605	4.0605	3.0882	2.5248	2.5248	3.0882
S6	2.7888	1.8709	4.1990	2.9454	2.9454		5.5569	1.3641	6.5553	2.4544	2.4544	4.5295	4.5295
S7	2.7888	4.1990	1.8709	2.9454	2.9454	5.5569		6.5553	1.3641	4.5295	4.5295	2.4544	2.4544
H8	3.7777	2.4297	4.9716	4.0605	4.0605	1.3641	6.5553		7.3981	2.6613	2.6613	5.1357	5.1357
H9	3.7777	4.9716	2.4297	4.0605	4.0605	6.5553	1.3641	7.3981		5.1357	5.1357	2.6613	2.6613
H10	2.1839	1.0983	2.7996	2.5248	3.0882	2.4544	4.5295	2.6613	5.1357		1.7862	3.1610	2.6079
H11	2.1839	1.0983	2.7996	3.0882	2.5248	2.4544	4.5295	2.6613	5.1357	1.7862		2.6079	3.1610
H12	2.1839	2.7996	1.0983	3.0882	2.5248	4.5295	2.4544	5.1357	2.6613	3.1610	2.6079		1.7862
H13	2.1839	2.7996	1.0983	2.5248	3.0882	4.5295	2.4544	5.1357	2.6613	2.6079	3.1610	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.312	C1	C2	H10	110.628
C1	C2	H11	110.628	C1	C3	S7	109.312
C1	C3	H12	110.628	C1	C3	H13	110.628
C2	C1	C3	111.311	C2	C1	H4	109.605
C2	C1	H5	109.605	C2	S6	H8	96.100
C3	C1	H4	109.605	C3	C1	H5	109.605
C3	S7	H9	96.100	H4	C1	H5	107.013
S6	C2	H10	108.703	S6	C2	H11	108.703
S7	C3	H12	108.703	S7	C3	H13	108.703
H10	C2	H11	108.821	H12	C3	H13	108.821

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

using model chemistry: BLYP/6-311G*

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	-0.411
2	C	-0.524
3	C	-0.524
4	H	0.229
5	H	0.229
6	S	-0.096
7	S	-0.096
8	H	0.137
9	H	0.137
10	H	0.230
11	H	0.230
12	H	0.230
13	H	0.230

<r²>	356.764
(<r²>)^1/2	18.888

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

using model chemistry: BLYP/6-311G*

States and conformations

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