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	hartrees
Energy at 0K	-911.021484
Energy at 298.15K	-911.030047
Nuclear repulsion energy	266.332535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2960	34.05
2	A₁	3070	2945	3.94
3	A₁	2704	2594	7.55
4	A₁	1551	1488	8.99
5	A₁	1538	1476	0.45
6	A₁	1337	1283	34.89
7	A₁	1099	1055	5.03
8	A₁	855	821	0.52
9	A₁	801	768	1.33
10	A₁	300	288	0.40
11	A₁	132	127	0.16
12	A₂	3129	3002	0.00
13	A₂	1374	1318	0.00
14	A₂	1165	1117	0.00
15	A₂	858	823	0.00
16	A₂	199	191	0.00
17	A₂	104	100	0.00
18	B₁	3149	3021	22.97
19	B₁	3110	2984	0.47
20	B₁	1322	1268	2.83
21	B₁	1044	1002	4.85
22	B₁	778	746	7.88
23	B₁	193	185	49.80
24	B₁	102	98	0.02
25	B₂	3074	2949	4.28
26	B₂	2704	2594	23.33
27	B₂	1529	1467	8.13
28	B₂	1396	1339	17.64
29	B₂	1286	1234	2.96
30	B₂	1054	1011	0.34
31	B₂	918	881	0.02
32	B₂	706	677	2.65
33	B₂	340	326	8.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.179
C2	0.000	1.262	-0.702
C3	0.000	-1.262	-0.702
H4	0.888	0.000	0.823
H5	-0.888	0.000	0.823
S6	0.000	2.744	0.383
S7	0.000	-2.744	0.383
H8	0.000	3.658	-0.607
H9	0.000	-3.658	-0.607
H10	0.893	1.271	-1.336
H11	-0.893	1.271	-1.336
H12	-0.893	-1.271	-1.336
H13	0.893	-1.271	-1.336

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5396	1.5396	1.0969	1.0969	2.7513	2.7513	3.7417	3.7417	2.1703	2.1703	2.1703	2.1703
C2	1.5396		2.5242	2.1699	2.1699	1.8367	4.1503	2.3979	4.9211	1.0952	1.0952	2.7597	2.7597
C3	1.5396	2.5242		2.1699	2.1699	4.1503	1.8367	4.9211	2.3979	2.7597	2.7597	1.0952	1.0952
H4	1.0969	2.1699	2.1699		1.7767	2.9173	2.9173	4.0269	4.0269	2.5056	3.0742	3.0742	2.5056
H5	1.0969	2.1699	2.1699	1.7767		2.9173	2.9173	4.0269	4.0269	3.0742	2.5056	2.5056	3.0742
S6	2.7513	1.8367	4.1503	2.9173	2.9173		5.4874	1.3478	6.4779	2.4337	2.4337	4.4578	4.4578
S7	2.7513	4.1503	1.8367	2.9173	2.9173	5.4874		6.4779	1.3478	4.4578	4.4578	2.4337	2.4337
H8	3.7417	2.3979	4.9211	4.0269	4.0269	1.3478	6.4779		7.3162	2.6509	2.6509	5.0621	5.0621
H9	3.7417	4.9211	2.3979	4.0269	4.0269	6.4779	1.3478	7.3162		5.0621	5.0621	2.6509	2.6509
H10	2.1703	1.0952	2.7597	2.5056	3.0742	2.4337	4.4578	2.6509	5.0621		1.7860	3.1067	2.5420
H11	2.1703	1.0952	2.7597	3.0742	2.5056	2.4337	4.4578	2.6509	5.0621	1.7860		2.5420	3.1067
H12	2.1703	2.7597	1.0952	3.0742	2.5056	4.4578	2.4337	5.0621	2.6509	3.1067	2.5420		1.7860
H13	2.1703	2.7597	1.0952	2.5056	3.0742	4.4578	2.4337	5.0621	2.6509	2.5420	3.1067	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.835	C1	C2	H10	109.768
C1	C2	H11	109.768	C1	C3	S7	108.835
C1	C3	H12	109.768	C1	C3	H13	109.768
C2	C1	C3	110.123	C2	C1	H4	109.632
C2	C1	H5	109.632	C2	S6	H8	96.491
C3	C1	H4	109.632	C3	C1	H5	109.632
C3	S7	H9	96.491	H4	C1	H5	108.161
S6	C2	H10	109.607	S6	C2	H11	109.607
S7	C3	H12	109.607	S7	C3	H13	109.607
H10	C2	H11	109.243	H12	C3	H13	109.243

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

using model chemistry: B3PW91/3-21G*

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	-0.461
2	C	-0.584
3	C	-0.584
4	H	0.253
5	H	0.253
6	S	-0.063
7	S	-0.063
8	H	0.135
9	H	0.135
10	H	0.245
11	H	0.245
12	H	0.245
13	H	0.245

<r²>	347.781
(<r²>)^1/2	18.649

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

using model chemistry: B3PW91/3-21G*

States and conformations

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