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	hartrees
Energy at 0K	-915.487895
Energy at 298.15K	-915.496227
Nuclear repulsion energy	268.130794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3104	2946	51.89
2	A₁	3088	2932	0.14
3	A₁	2746	2607	11.39
4	A₁	1532	1454	2.85
5	A₁	1520	1443	0.04
6	A₁	1320	1253	39.88
7	A₁	1120	1063	2.99
8	A₁	868	824	1.11
9	A₁	805	764	1.81
10	A₁	299	283	0.41
11	A₁	124	117	0.25
12	A₂	3153	2993	0.00
13	A₂	1345	1277	0.00
14	A₂	1132	1075	0.00
15	A₂	848	805	0.00
16	A₂	170	161	0.00
17	A₂	71	68	0.00
18	B₁	3166	3005	32.23
19	B₁	3131	2972	0.02
20	B₁	1294	1229	2.85
21	B₁	1037	984	5.06
22	B₁	763	725	4.28
23	B₁	150	143	45.65
24	B₁	99	94	1.00
25	B₂	3097	2940	3.46
26	B₂	2746	2607	30.05
27	B₂	1515	1438	4.07
28	B₂	1405	1334	20.64
29	B₂	1256	1192	14.51
30	B₂	1087	1032	0.02
31	B₂	906	860	0.08
32	B₂	730	693	3.41
33	B₂	324	308	8.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.165
C2	0.000	1.254	-0.698
C3	0.000	-1.254	-0.698
H4	0.880	0.000	0.814
H5	-0.880	0.000	0.814
S6	0.000	2.723	0.384
S7	0.000	-2.723	0.384
H8	0.000	3.639	-0.598
H9	0.000	-3.639	-0.598
H10	0.886	1.272	-1.336
H11	-0.886	1.272	-1.336
H12	-0.886	-1.272	-1.336
H13	0.886	-1.272	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5220	1.0941	1.0941	2.7316	2.7316	3.7178	3.7178	2.1577	2.1577	2.1577	2.1577
C2	1.5220		2.5078	2.1528	2.1528	1.8246	4.1213	2.3870	4.8937	1.0923	1.0923	2.7519	2.7519
C3	1.5220	2.5078		2.1528	2.1528	4.1213	1.8246	4.8937	2.3870	2.7519	2.7519	1.0923	1.0923
H4	1.0941	2.1528	2.1528		1.7605	2.8936	2.8936	4.0013	4.0013	2.4986	3.0600	3.0600	2.4986
H5	1.0941	2.1528	2.1528	1.7605		2.8936	2.8936	4.0013	4.0013	3.0600	2.4986	2.4986	3.0600
S6	2.7316	1.8246	4.1213	2.8936	2.8936		5.4454	1.3432	6.4369	2.4188	2.4188	4.4388	4.4388
S7	2.7316	4.1213	1.8246	2.8936	2.8936	5.4454		6.4369	1.3432	4.4388	4.4388	2.4188	2.4188
H8	3.7178	2.3870	4.8937	4.0013	4.0013	1.3432	6.4369		7.2776	2.6330	2.6330	5.0444	5.0444
H9	3.7178	4.8937	2.3870	4.0013	4.0013	6.4369	1.3432	7.2776		5.0444	5.0444	2.6330	2.6330
H10	2.1577	1.0923	2.7519	2.4986	3.0600	2.4188	4.4388	2.6330	5.0444		1.7728	3.1007	2.5438
H11	2.1577	1.0923	2.7519	3.0600	2.4986	2.4188	4.4388	2.6330	5.0444	1.7728		2.5438	3.1007
H12	2.1577	2.7519	1.0923	3.0600	2.4986	4.4388	2.4188	5.0444	2.6330	3.1007	2.5438		1.7728
H13	2.1577	2.7519	1.0923	2.4986	3.0600	4.4388	2.4188	5.0444	2.6330	2.5438	3.1007	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.085	C1	C2	H10	110.162
C1	C2	H11	110.162	C1	C3	S7	109.085
C1	C3	H12	110.162	C1	C3	H13	110.162
C2	C1	C3	110.947	C2	C1	H4	109.672
C2	C1	H5	109.672	C2	S6	H8	96.611
C3	C1	H4	109.672	C3	C1	H5	109.672
C3	S7	H9	96.611	H4	C1	H5	107.125
S6	C2	H10	109.468	S6	C2	H11	109.468
S7	C3	H12	109.468	S7	C3	H13	109.468
H10	C2	H11	108.482	H12	C3	H13	108.482

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

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	-0.332
2	C	-0.458
3	C	-0.458
4	H	0.198
5	H	0.198
6	S	-0.071
7	S	-0.071
8	H	0.104
9	H	0.104
10	H	0.196
11	H	0.196
12	H	0.196
13	H	0.196

<r²>	343.188
(<r²>)^1/2	18.525

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

using model chemistry: B1B95/6-31G*

States and conformations

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