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	hartrees
Energy at 0K	-905.273332
Energy at 298.15K	-905.281578
Nuclear repulsion energy	263.725793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	2980	4.09
2	A₁	3302	2947	9.43
3	A₁	2956	2638	39.08
4	A₁	1693	1511	0.40
5	A₁	1669	1490	0.33
6	A₁	1436	1282	8.55
7	A₁	1194	1066	7.69
8	A₁	987	881	2.79
9	A₁	909	811	1.77
10	A₁	312	278	0.01
11	A₁	132	118	0.00
12	A₂	3410	3043	0.00
13	A₂	1429	1275	0.00
14	A₂	1213	1083	0.00
15	A₂	901	804	0.00
16	A₂	169	150	0.00
17	A₂	96	85	0.00
18	B₁	3448	3077	7.35
19	B₁	3408	3041	11.86
20	B₁	1387	1237	0.09
21	B₁	1105	986	0.00
22	B₁	795	709	4.13
23	B₁	166	148	20.92
24	B₁	90	80	0.92
25	B₂	3303	2947	0.38
26	B₂	2956	2638	15.99
27	B₂	1681	1500	2.49
28	B₂	1519	1355	5.07
29	B₂	1356	1210	27.92
30	B₂	1144	1021	0.02
31	B₂	1042	930	0.23
32	B₂	836	746	0.04
33	B₂	343	306	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
C2	0.000	1.291	-0.690
C3	0.000	-1.291	-0.690
H4	0.889	0.000	0.840
H5	-0.889	0.000	0.840
S6	0.000	2.784	0.381
S7	0.000	-2.784	0.381
H8	0.000	3.652	-0.668
H9	0.000	-3.652	-0.668
H10	0.890	1.282	-1.346
H11	-0.890	1.282	-1.346
H12	-0.890	-1.282	-1.346
H13	0.890	-1.282	-1.346

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5608	1.5608	1.1043	1.1043	2.7909	2.7909	3.7509	3.7509	2.1869	2.1869	2.1869	2.1869
C2	1.5608		2.5829	2.1915	2.1915	1.8376	4.2141	2.3610	4.9438	1.1056	1.1056	2.8008	2.8008
C3	1.5608	2.5829		2.1915	2.1915	4.2141	1.8376	4.9438	2.3610	2.8008	2.8008	1.1056	1.1056
H4	1.1043	2.1915	2.1915		1.7790	2.9585	2.9585	4.0505	4.0505	2.5345	3.0969	3.0969	2.5345
H5	1.1043	2.1915	2.1915	1.7790		2.9585	2.9585	4.0505	4.0505	3.0969	2.5345	2.5345	3.0969
S6	2.7909	1.8376	4.2141	2.9585	2.9585		5.5681	1.3623	6.5214	2.4562	2.4562	4.5065	4.5065
S7	2.7909	4.2141	1.8376	2.9585	2.9585	5.5681		6.5214	1.3623	4.5065	4.5065	2.4562	2.4562
H8	3.7509	2.3610	4.9438	4.0505	4.0505	1.3623	6.5214		7.3046	2.6212	2.6212	5.0594	5.0594
H9	3.7509	4.9438	2.3610	4.0505	4.0505	6.5214	1.3623	7.3046		5.0594	5.0594	2.6212	2.6212
H10	2.1869	1.1056	2.8008	2.5345	3.0969	2.4562	4.5065	2.6212	5.0594		1.7804	3.1213	2.5637
H11	2.1869	1.1056	2.8008	3.0969	2.5345	2.4562	4.5065	2.6212	5.0594	1.7804		2.5637	3.1213
H12	2.1869	2.8008	1.1056	3.0969	2.5345	4.5065	2.4562	5.0594	2.6212	3.1213	2.5637		1.7804
H13	2.1869	2.8008	1.1056	2.5345	3.0969	4.5065	2.4562	5.0594	2.6212	2.5637	3.1213	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	110.155	C1	C2	H10	109.013
C1	C2	H11	109.013	C1	C3	S7	110.155
C1	C3	H12	109.013	C1	C3	H13	109.013
C2	C1	C3	111.677	C2	C1	H4	109.438
C2	C1	H5	109.438	C2	S6	H8	93.912
C3	C1	H4	109.438	C3	C1	H5	109.438
C3	S7	H9	93.912	H4	C1	H5	107.312
S6	C2	H10	110.667	S6	C2	H11	110.667
S7	C3	H12	110.667	S7	C3	H13	110.667
H10	C2	H11	107.255	H12	C3	H13	107.255

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

using model chemistry: B3LYP/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	-0.133
2	C	-0.212
3	C	-0.212
4	H	0.075
5	H	0.075
6	S	0.092
7	S	0.092
8	H	-0.027
9	H	-0.027
10	H	0.070
11	H	0.070
12	H	0.070
13	H	0.070

<r²>	352.424
(<r²>)^1/2	18.773

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

using model chemistry: B3LYP/STO-3G

States and conformations

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