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	hartrees
Energy at 0K	-905.088900
Energy at 298.15K	-905.096928
Nuclear repulsion energy	261.229340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	2991	6.35
2	A₁	3189	2950	14.01
3	A₁	2838	2626	48.00
4	A₁	1647	1524	0.13
5	A₁	1623	1502	0.41
6	A₁	1386	1282	8.46
7	A₁	1147	1062	6.98
8	A₁	940	870	2.39
9	A₁	871	806	1.16
10	A₁	299	277	0.01
11	A₁	128	118	0.01
12	A₂	3293	3046	0.00
13	A₂	1386	1282	0.00
14	A₂	1174	1086	0.00
15	A₂	874	809	0.00
16	A₂	153	142	0.00
17	A₂	87	80	0.00
18	B₁	3337	3088	10.95
19	B₁	3291	3044	16.95
20	B₁	1343	1242	0.17
21	B₁	1068	988	0.03
22	B₁	773	715	4.26
23	B₁	148	137	17.34
24	B₁	85	79	1.40
25	B₂	3190	2951	0.63
26	B₂	2838	2626	22.50
27	B₂	1634	1512	2.58
28	B₂	1460	1350	4.98
29	B₂	1312	1213	33.44
30	B₂	1095	1013	0.04
31	B₂	1000	925	0.40
32	B₂	793	734	0.12
33	B₂	331	306	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
C2	0.000	1.303	-0.698
C3	0.000	-1.303	-0.698
H4	0.896	0.000	0.845
H5	-0.896	0.000	0.845
S6	0.000	2.811	0.386
S7	0.000	-2.811	0.386
H8	0.000	3.682	-0.680
H9	0.000	-3.682	-0.680
H10	0.897	1.294	-1.359
H11	-0.897	1.294	-1.359
H12	-0.897	-1.294	-1.359
H13	0.897	-1.294	-1.359

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5745	1.5745	1.1125	1.1125	2.8182	2.8182	3.7820	3.7820	2.2056	2.2056	2.2056	2.2056
C2	1.5745		2.6061	2.2095	2.2095	1.8574	4.2546	2.3787	4.9847	1.1142	1.1142	2.8258	2.8258
C3	1.5745	2.6061		2.2095	2.2095	4.2546	1.8574	4.9847	2.3787	2.8258	2.8258	1.1142	1.1142
H4	1.1125	2.2095	2.2095		1.7928	2.9859	2.9859	4.0844	4.0844	2.5552	3.1219	3.1219	2.5552
H5	1.1125	2.2095	2.2095	1.7928		2.9859	2.9859	4.0844	4.0844	3.1219	2.5552	2.5552	3.1219
S6	2.8182	1.8574	4.2546	2.9859	2.9859		5.6221	1.3763	6.5796	2.4802	2.4802	4.5497	4.5497
S7	2.8182	4.2546	1.8574	2.9859	2.9859	5.6221		6.5796	1.3763	4.5497	4.5497	2.4802	2.4802
H8	3.7820	2.3787	4.9847	4.0844	4.0844	1.3763	6.5796		7.3632	2.6396	2.6396	5.1011	5.1011
H9	3.7820	4.9847	2.3787	4.0844	4.0844	6.5796	1.3763	7.3632		5.1011	5.1011	2.6396	2.6396
H10	2.2056	1.1142	2.8258	2.5552	3.1219	2.4802	4.5497	2.6396	5.1011		1.7946	3.1491	2.5877
H11	2.2056	1.1142	2.8258	3.1219	2.5552	2.4802	4.5497	2.6396	5.1011	1.7946		2.5877	3.1491
H12	2.2056	2.8258	1.1142	3.1219	2.5552	4.5497	2.4802	5.1011	2.6396	3.1491	2.5877		1.7946
H13	2.2056	2.8258	1.1142	2.5552	3.1219	4.5497	2.4802	5.1011	2.6396	2.5877	3.1491	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	110.132	C1	C2	H10	109.026
C1	C2	H11	109.026	C1	C3	S7	110.132
C1	C3	H12	109.026	C1	C3	H13	109.026
C2	C1	C3	111.698	C2	C1	H4	109.421
C2	C1	H5	109.421	C2	S6	H8	93.520
C3	C1	H4	109.421	C3	C1	H5	109.421
C3	S7	H9	93.520	H4	C1	H5	107.358
S6	C2	H10	110.657	S6	C2	H11	110.657
S7	C3	H12	110.657	S7	C3	H13	110.657
H10	C2	H11	107.275	H12	C3	H13	107.275

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

using model chemistry: BLYP/STO-3G

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	-0.131
2	C	-0.207
3	C	-0.207
4	H	0.072
5	H	0.072
6	S	0.094
7	S	0.094
8	H	-0.029
9	H	-0.029
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.067

<r²>	358.630
(<r²>)^1/2	18.938

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

using model chemistry: BLYP/STO-3G

States and conformations

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