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	hartrees
Energy at 0K	-911.162710
Energy at 298.15K	-911.171269
Nuclear repulsion energy	265.156084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2964	38.77
2	A₁	3066	2949	2.39
3	A₁	2682	2580	10.51
4	A₁	1562	1503	6.55
5	A₁	1546	1488	0.07
6	A₁	1338	1287	34.27
7	A₁	1090	1049	5.08
8	A₁	846	814	0.65
9	A₁	784	754	1.42
10	A₁	296	285	0.41
11	A₁	132	127	0.16
12	A₂	3121	3002	0.00
13	A₂	1376	1324	0.00
14	A₂	1162	1118	0.00
15	A₂	859	826	0.00
16	A₂	206	198	0.00
17	A₂	108	103	0.00
18	B₁	3140	3021	28.36
19	B₁	3101	2983	0.17
20	B₁	1322	1272	2.40
21	B₁	1043	1004	4.31
22	B₁	778	749	6.51
23	B₁	201	193	44.97
24	B₁	100	96	0.06
25	B₂	3070	2954	4.34
26	B₂	2682	2580	25.20
27	B₂	1539	1481	7.60
28	B₂	1399	1346	16.36
29	B₂	1289	1240	7.77
30	B₂	1038	998	0.45
31	B₂	913	878	0.01
32	B₂	684	658	3.53
33	B₂	340	327	8.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
C2	0.000	1.267	-0.707
C3	0.000	-1.267	-0.707
H4	0.887	0.000	0.818
H5	-0.887	0.000	0.818
S6	0.000	2.759	0.386
S7	0.000	-2.759	0.386
H8	0.000	3.674	-0.606
H9	0.000	-3.674	-0.606
H10	0.892	1.280	-1.339
H11	-0.892	1.280	-1.339
H12	-0.892	-1.280	-1.339
H13	0.892	-1.280	-1.339

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5439	1.5439	1.0956	1.0956	2.7673	2.7673	3.7559	3.7559	2.1746	2.1746	2.1746	2.1746
C2	1.5439		2.5343	2.1721	2.1721	1.8495	4.1721	2.4088	4.9420	1.0937	1.0937	2.7721	2.7721
C3	1.5439	2.5343		2.1721	2.1721	4.1721	1.8495	4.9420	2.4088	2.7721	2.7721	1.0937	1.0937
H4	1.0956	2.1721	2.1721		1.7743	2.9304	2.9304	4.0387	4.0387	2.5089	3.0757	3.0757	2.5089
H5	1.0956	2.1721	2.1721	1.7743		2.9304	2.9304	4.0387	4.0387	3.0757	2.5089	2.5089	3.0757
S6	2.7673	1.8495	4.1721	2.9304	2.9304		5.5185	1.3491	6.5091	2.4416	2.4416	4.4822	4.4822
S7	2.7673	4.1721	1.8495	2.9304	2.9304	5.5185		6.5091	1.3491	4.4822	4.4822	2.4416	2.4416
H8	3.7559	2.4088	4.9420	4.0387	4.0387	1.3491	6.5091		7.3477	2.6579	2.6579	5.0868	5.0868
H9	3.7559	4.9420	2.4088	4.0387	4.0387	6.5091	1.3491	7.3477		5.0868	5.0868	2.6579	2.6579
H10	2.1746	1.0937	2.7721	2.5089	3.0757	2.4416	4.4822	2.6579	5.0868		1.7839	3.1204	2.5602
H11	2.1746	1.0937	2.7721	3.0757	2.5089	2.4416	4.4822	2.6579	5.0868	1.7839		2.5602	3.1204
H12	2.1746	2.7721	1.0937	3.0757	2.5089	4.4822	2.4416	5.0868	2.6579	3.1204	2.5602		1.7839
H13	2.1746	2.7721	1.0937	2.5089	3.0757	4.4822	2.4416	5.0868	2.6579	2.5602	3.1204	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.941	C1	C2	H10	109.891
C1	C2	H11	109.891	C1	C3	S7	108.941
C1	C3	H12	109.891	C1	C3	H13	109.891
C2	C1	C3	110.323	C2	C1	H4	109.586
C2	C1	H5	109.586	C2	S6	H8	96.461
C3	C1	H4	109.586	C3	C1	H5	109.586
C3	S7	H9	96.461	H4	C1	H5	108.138
S6	C2	H10	109.412	S6	C2	H11	109.412
S7	C3	H12	109.412	S7	C3	H13	109.412
H10	C2	H11	109.278	H12	C3	H13	109.278

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

using model chemistry: B3LYP/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	-0.411
2	C	-0.526
3	C	-0.526
4	H	0.228
5	H	0.228
6	S	-0.059
7	S	-0.059
8	H	0.120
9	H	0.120
10	H	0.221
11	H	0.221
12	H	0.221
13	H	0.221

<r²>	351.262
(<r²>)^1/2	18.742

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

using model chemistry: B3LYP/3-21G*

States and conformations

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