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	hartrees
Energy at 0K	-40.865471
Energy at 298.15K	-40.874123
Nuclear repulsion energy	95.287212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	2949	120.05
2	A₁	3258	2936	8.78
3	A₁	2702	2435	49.71
4	A₁	1650	1488	4.75
5	A₁	1631	1470	1.15
6	A₁	1443	1301	48.72
7	A₁	1171	1055	7.62
8	A₁	896	807	3.64
9	A₁	807	728	5.53
10	A₁	309	279	1.01
11	A₁	133	120	0.41
12	A₂	3337	3008	0.00
13	A₂	1444	1302	0.00
14	A₂	1214	1094	0.00
15	A₂	914	824	0.00
16	A₂	190	171	0.00
17	A₂	98	88	0.00
18	B₁	3352	3021	117.37
19	B₁	3309	2983	3.79
20	B₁	1393	1256	1.48
21	B₁	1121	1011	5.53
22	B₁	826	744	7.14
23	B₁	182	164	75.97
24	B₁	101	91	0.01
25	B₂	3264	2942	8.66
26	B₂	2701	2435	74.57
27	B₂	1626	1465	4.77
28	B₂	1524	1374	24.27
29	B₂	1385	1248	28.18
30	B₂	1144	1031	0.12
31	B₂	942	849	4.63
32	B₂	705	635	19.45
33	B₂	349	314	15.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.327
C2	0.000	1.265	-0.555
C3	0.000	-1.265	-0.555
H4	0.877	0.000	0.969
H5	-0.877	0.000	0.969
S6	0.000	2.791	0.562
S7	0.000	-2.791	0.562
H8	0.000	3.747	-0.409
H9	0.000	-3.747	-0.409
H10	0.886	1.304	-1.181
H11	-0.886	1.304	-1.181
H12	-0.886	-1.304	-1.181
H13	0.886	-1.304	-1.181

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5420	1.5420	1.0875	1.0875	2.8013	2.8013	3.8182	3.8182	2.1818	2.1818	2.1818	2.1818
C2	1.5420		2.5293	2.1665	2.1665	1.8917	4.2071	2.4863	5.0134	1.0856	1.0856	2.7882	2.7882
C3	1.5420	2.5293		2.1665	2.1665	4.2071	1.8917	5.0134	2.4863	2.7882	2.7882	1.0856	1.0856
H4	1.0875	2.1665	2.1665		1.7549	2.9544	2.9544	4.0874	4.0874	2.5152	3.0717	3.0717	2.5152
H5	1.0875	2.1665	2.1665	1.7549		2.9544	2.9544	4.0874	4.0874	3.0717	2.5152	2.5152	3.0717
S6	2.8013	1.8917	4.2071	2.9544	2.9544		5.5829	1.3617	6.6097	2.4568	2.4568	4.5381	4.5381
S7	2.8013	4.2071	1.8917	2.9544	2.9544	5.5829		6.6097	1.3617	4.5381	4.5381	2.4568	2.4568
H8	3.8182	2.4863	5.0134	4.0874	4.0874	1.3617	6.6097		7.4933	2.7109	2.7109	5.1855	5.1855
H9	3.8182	5.0134	2.4863	4.0874	4.0874	6.6097	1.3617	7.4933		5.1855	5.1855	2.7109	2.7109
H10	2.1818	1.0856	2.7882	2.5152	3.0717	2.4568	4.5381	2.7109	5.1855		1.7717	3.1527	2.6077
H11	2.1818	1.0856	2.7882	3.0717	2.5152	2.4568	4.5381	2.7109	5.1855	1.7717		2.6077	3.1527
H12	2.1818	2.7882	1.0856	3.0717	2.5152	4.5381	2.4568	5.1855	2.7109	3.1527	2.6077		1.7717
H13	2.1818	2.7882	1.0856	2.5152	3.0717	4.5381	2.4568	5.1855	2.7109	2.6077	3.1527	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.917	C1	C2	H10	111.080
C1	C2	H11	111.080	C1	C3	S7	108.917
C1	C3	H12	111.080	C1	C3	H13	111.080
C2	C1	C3	110.204	C2	C1	H4	109.754
C2	C1	H5	109.754	C2	S6	H8	98.360
C3	C1	H4	109.754	C3	C1	H5	109.754
C3	S7	H9	98.360	H4	C1	H5	107.578
S6	C2	H10	108.146	S6	C2	H11	108.146
S7	C3	H12	108.146	S7	C3	H13	108.146
H10	C2	H11	109.379	H12	C3	H13	109.379

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

using model chemistry: HF/CEP-31G

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	-0.041
2	C	-0.418
3	C	-0.418
4	H	0.119
5	H	0.119
6	S	0.031
7	S	0.031
8	H	0.015
9	H	0.015
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137

<r²>	190.320
(<r²>)^1/2	13.796

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

using model chemistry: HF/CEP-31G

States and conformations

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