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	hartrees
Energy at 0K	-914.018531
Energy at 298.15K	-914.027119
HF Energy	-913.292483
Nuclear repulsion energy	268.669584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2947	45.18
2	A₁	3137	2932	0.06
3	A₁	2835	2649	6.63
4	A₁	1564	1461	1.51
5	A₁	1552	1450	0.35
6	A₁	1364	1275	37.50
7	A₁	1143	1068	3.95
8	A₁	898	839	2.14
9	A₁	834	780	1.36
10	A₁	310	290	0.26
11	A₁	132	123	0.19
12	A₂	3213	3003	0.00
13	A₂	1371	1281	0.00
14	A₂	1161	1084	0.00
15	A₂	871	814	0.00
16	A₂	188	175	0.00
17	A₂	94	88	0.00
18	B₁	3225	3014	28.98
19	B₁	3193	2984	0.12
20	B₁	1330	1243	2.85
21	B₁	1075	1004	4.41
22	B₁	780	729	2.74
23	B₁	171	160	44.30
24	B₁	105	98	0.06
25	B₂	3148	2941	4.02
26	B₂	2835	2649	18.13
27	B₂	1547	1445	5.26
28	B₂	1440	1345	18.38
29	B₂	1286	1201	14.27
30	B₂	1112	1039	0.07
31	B₂	940	878	0.24
32	B₂	754	705	1.39
33	B₂	343	321	7.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.166
C2	0.000	1.254	-0.695
C3	0.000	-1.254	-0.695
H4	0.878	0.000	0.812
H5	-0.878	0.000	0.812
S6	0.000	2.721	0.383
S7	0.000	-2.721	0.383
H8	0.000	3.623	-0.595
H9	0.000	-3.623	-0.595
H10	0.883	1.266	-1.331
H11	-0.883	1.266	-1.331
H12	-0.883	-1.266	-1.331
H13	0.883	-1.266	-1.331

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5211	1.5211	1.0904	1.0904	2.7294	2.7294	3.7025	3.7025	2.1501	2.1501	2.1501	2.1501
C2	1.5211		2.5079	2.1485	2.1485	1.8203	4.1183	2.3716	4.8785	1.0885	1.0885	2.7449	2.7449
C3	1.5211	2.5079		2.1485	2.1485	4.1183	1.8203	4.8785	2.3716	2.7449	2.7449	1.0885	1.0885
H4	1.0904	2.1485	2.1485		1.7560	2.8910	2.8910	3.9852	3.9852	2.4892	3.0494	3.0494	2.4892
H5	1.0904	2.1485	2.1485	1.7560		2.8910	2.8910	3.9852	3.9852	3.0494	2.4892	2.4892	3.0494
S6	2.7294	1.8203	4.1183	2.8910	2.8910		5.4415	1.3309	6.4192	2.4153	2.4153	4.4284	4.4284
S7	2.7294	4.1183	1.8203	2.8910	2.8910	5.4415		6.4192	1.3309	4.4284	4.4284	2.4153	2.4153
H8	3.7025	2.3716	4.8785	3.9852	3.9852	1.3309	6.4192		7.2470	2.6230	2.6230	5.0228	5.0228
H9	3.7025	4.8785	2.3716	3.9852	3.9852	6.4192	1.3309	7.2470		5.0228	5.0228	2.6230	2.6230
H10	2.1501	1.0885	2.7449	2.4892	3.0494	2.4153	4.4284	2.6230	5.0228		1.7668	3.0873	2.5318
H11	2.1501	1.0885	2.7449	3.0494	2.4892	2.4153	4.4284	2.6230	5.0228	1.7668		2.5318	3.0873
H12	2.1501	2.7449	1.0885	3.0494	2.4892	4.4284	2.4153	5.0228	2.6230	3.0873	2.5318		1.7668
H13	2.1501	2.7449	1.0885	2.4892	3.0494	4.4284	2.4153	5.0228	2.6230	2.5318	3.0873	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.216	C1	C2	H10	109.855
C1	C2	H11	109.855	C1	C3	S7	109.216
C1	C3	H12	109.855	C1	C3	H13	109.855
C2	C1	C3	111.057	C2	C1	H4	109.610
C2	C1	H5	109.610	C2	S6	H8	96.399
C3	C1	H4	109.610	C3	C1	H5	109.610
C3	S7	H9	96.399	H4	C1	H5	107.263
S6	C2	H10	109.699	S6	C2	H11	109.699
S7	C3	H12	109.699	S7	C3	H13	109.699
H10	C2	H11	108.505	H12	C3	H13	108.505

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

using model chemistry: MP2=FULL/6-31G**

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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