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	hartrees
Energy at 0K	-915.547735
Energy at 298.15K	-915.555956
HF Energy	-915.547735
Nuclear repulsion energy	266.756741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2998	2959	56.60
2	A₁	2980	2941	0.02
3	A₁	2636	2602	1.61
4	A₁	1478	1459	4.39
5	A₁	1461	1442	0.10
6	A₁	1264	1247	21.73
7	A₁	1070	1056	1.13
8	A₁	824	813	0.24
9	A₁	766	756	0.19
10	A₁	290	286	0.26
11	A₁	123	122	0.30
12	A₂	3039	2999	0.00
13	A₂	1304	1287	0.00
14	A₂	1087	1073	0.00
15	A₂	820	810	0.00
16	A₂	164	162	0.00
17	A₂	73	72	0.00
18	B₁	3054	3015	29.26
19	B₁	3014	2974	0.61
20	B₁	1250	1233	2.35
21	B₁	997	984	3.54
22	B₁	740	730	3.08
23	B₁	153	151	26.79
24	B₁	88	87	0.03
25	B₂	2989	2950	4.12
26	B₂	2636	2602	6.93
27	B₂	1456	1437	3.28
28	B₂	1342	1324	12.17
29	B₂	1209	1194	19.33
30	B₂	1031	1018	0.26
31	B₂	874	862	0.00
32	B₂	675	666	5.27
33	B₂	324	320	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.164
C2	0.000	1.260	-0.703
C3	0.000	-1.260	-0.703
H4	0.881	0.000	0.816
H5	-0.881	0.000	0.816
S6	0.000	2.739	0.386
S7	0.000	-2.739	0.386
H8	0.000	3.658	-0.597
H9	0.000	-3.658	-0.597
H10	0.889	1.284	-1.339
H11	-0.889	1.284	-1.339
H12	-0.889	-1.284	-1.339
H13	0.889	-1.284	-1.339

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5290	1.5290	1.0959	1.0959	2.7480	2.7480	3.7367	3.7367	2.1679	2.1679	2.1679	2.1679
C2	1.5290		2.5191	2.1608	2.1608	1.8370	4.1441	2.4013	4.9191	1.0936	1.0936	2.7688	2.7688
C3	1.5290	2.5191		2.1608	2.1608	4.1441	1.8370	4.9191	2.4013	2.7688	2.7688	1.0936	1.0936
H4	1.0959	2.1608	2.1608		1.7620	2.9091	2.9091	4.0195	4.0195	2.5088	3.0704	3.0704	2.5088
H5	1.0959	2.1608	2.1608	1.7620		2.9091	2.9091	4.0195	4.0195	3.0704	2.5088	2.5088	3.0704
S6	2.7480	1.8370	4.1441	2.9091	2.9091		5.4780	1.3459	6.4725	2.4255	2.4255	4.4670	4.4670
S7	2.7480	4.1441	1.8370	2.9091	2.9091	5.4780		6.4725	1.3459	4.4670	4.4670	2.4255	2.4255
H8	3.7367	2.4013	4.9191	4.0195	4.0195	1.3459	6.4725		7.3169	2.6416	2.6416	5.0767	5.0767
H9	3.7367	4.9191	2.4013	4.0195	4.0195	6.4725	1.3459	7.3169		5.0767	5.0767	2.6416	2.6416
H10	2.1679	1.0936	2.7688	2.5088	3.0704	2.4255	4.4670	2.6416	5.0767		1.7780	3.1239	2.5686
H11	2.1679	1.0936	2.7688	3.0704	2.5088	2.4255	4.4670	2.6416	5.0767	1.7780		2.5686	3.1239
H12	2.1679	2.7688	1.0936	3.0704	2.5088	4.4670	2.4255	5.0767	2.6416	3.1239	2.5686		1.7780
H13	2.1679	2.7688	1.0936	2.5088	3.0704	4.4670	2.4255	5.0767	2.6416	2.5686	3.1239	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.922	C1	C2	H10	109.284
C1	C2	H11	109.284	C1	C3	S7	108.922
C1	C3	H12	109.284	C1	C3	H13	109.284
C2	C1	C3	109.162	C2	C1	H4	109.211
C2	C1	H5	109.211	C2	S6	H8	107.185
C3	C1	H4	109.211	C3	C1	H5	109.211
C3	S7	H9	107.185	H4	C1	H5	110.813
S6	C2	H10	110.018	S6	C2	H11	110.018
S7	C3	H12	110.018	S7	C3	H13	110.018
H10	C2	H11	109.298	H12	C3	H13	109.298

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.158
2	C	-0.160
3	C	-0.160
4	H	0.167
5	H	0.167
6	S	-0.392
7	S	-0.392
8	H	0.154
9	H	0.154
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155

<r²>	347.475
(<r²>)^1/2	18.641

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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