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	hartrees
Energy at 0K	-41.977375
Energy at 298.15K	-41.985666
Nuclear repulsion energy	94.431114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3033	2955	79.73
2	A₁	3017	2940	0.57
3	A₁	2473	2410	39.29
4	A₁	1531	1492	5.90
5	A₁	1504	1465	0.41
6	A₁	1303	1270	43.14
7	A₁	1076	1049	2.75
8	A₁	807	787	1.05
9	A₁	739	720	1.59
10	A₁	285	277	0.55
11	A₁	120	117	0.17
12	A₂	3096	3017	0.00
13	A₂	1331	1297	0.00
14	A₂	1105	1077	0.00
15	A₂	843	821	0.00
16	A₂	165	161	0.00
17	A₂	92	90	0.00
18	B₁	3113	3034	60.84
19	B₁	3065	2987	0.78
20	B₁	1278	1246	2.29
21	B₁	1019	993	4.29
22	B₁	771	751	6.82
23	B₁	159	155	51.15
24	B₁	97	94	0.08
25	B₂	3025	2948	2.53
26	B₂	2472	2409	39.79
27	B₂	1499	1461	2.41
28	B₂	1382	1347	23.51
29	B₂	1252	1220	20.05
30	B₂	1059	1032	0.42
31	B₂	845	823	0.48
32	B₂	645	629	10.86
33	B₂	315	307	12.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.311
C2	0.000	1.273	-0.567
C3	0.000	-1.273	-0.567
H4	0.885	0.000	0.960
H5	-0.885	0.000	0.960
S6	0.000	2.809	0.585
S7	0.000	-2.809	0.585
H8	0.000	3.767	-0.427
H9	0.000	-3.767	-0.427
H10	0.895	1.321	-1.197
H11	-0.895	1.321	-1.197
H12	-0.895	-1.321	-1.197
H13	0.895	-1.321	-1.197

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5466	1.5466	1.0976	1.0976	2.8227	2.8227	3.8383	3.8383	2.1952	2.1952	2.1952	2.1952
C2	1.5466		2.5462	2.1765	2.1765	1.9205	4.2420	2.4976	5.0418	1.0954	1.0954	2.8151	2.8151
C3	1.5466	2.5462		2.1765	2.1765	4.2420	1.9205	5.0418	2.4976	2.8151	2.8151	1.0954	1.0954
H4	1.0976	2.1765	2.1765		1.7696	2.9692	2.9692	4.1104	4.1104	2.5296	3.0929	3.0929	2.5296
H5	1.0976	2.1765	2.1765	1.7696		2.9692	2.9692	4.1104	4.1104	3.0929	2.5296	2.5296	3.0929
S6	2.8227	1.9205	4.2420	2.9692	2.9692		5.6187	1.3932	6.6535	2.4889	2.4889	4.5863	4.5863
S7	2.8227	4.2420	1.9205	2.9692	2.9692	5.6187		6.6535	1.3932	4.5863	4.5863	2.4889	2.4889
H8	3.8383	2.4976	5.0418	4.1104	4.1104	1.3932	6.6535		7.5334	2.7163	2.7163	5.2225	5.2225
H9	3.8383	5.0418	2.4976	4.1104	4.1104	6.6535	1.3932	7.5334		5.2225	5.2225	2.7163	2.7163
H10	2.1952	1.0954	2.8151	2.5296	3.0929	2.4889	4.5863	2.7163	5.2225		1.7899	3.1905	2.6411
H11	2.1952	1.0954	2.8151	3.0929	2.5296	2.4889	4.5863	2.7163	5.2225	1.7899		2.6411	3.1905
H12	2.1952	2.8151	1.0954	3.0929	2.5296	4.5863	2.4889	5.2225	2.7163	3.1905	2.6411		1.7899
H13	2.1952	2.8151	1.0954	2.5296	3.0929	4.5863	2.4889	5.2225	2.7163	2.6411	3.1905	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.524	C1	C2	H10	111.234
C1	C2	H11	111.234	C1	C3	S7	108.524
C1	C3	H12	111.234	C1	C3	H13	111.234
C2	C1	C3	110.805	C2	C1	H4	109.631
C2	C1	H5	109.631	C2	S6	H8	96.530
C3	C1	H4	109.631	C3	C1	H5	109.631
C3	S7	H9	96.530	H4	C1	H5	107.445
S6	C2	H10	108.084	S6	C2	H11	108.084
S7	C3	H12	108.084	S7	C3	H13	108.084
H10	C2	H11	109.570	H12	C3	H13	109.570

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

using model chemistry: B3LYP/CEP-121G

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	-0.162
2	C	-0.559
3	C	-0.559
4	H	0.169
5	H	0.169
6	S	0.065
7	S	0.065
8	H	0.045
9	H	0.045
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181

<r²>	192.438
(<r²>)^1/2	13.872

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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