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	hartrees
Energy at 0K	-915.361369
Energy at 298.15K
HF Energy	-915.361369
Nuclear repulsion energy	267.723954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2948	42.85
2	A₁	3091	2928	0.16
3	A₁	2756	2610	10.20
4	A₁	1534	1453	2.37
5	A₁	1523	1442	0.09
6	A₁	1330	1259	41.96
7	A₁	1124	1064	3.49
8	A₁	873	827	1.23
9	A₁	806	763	2.22
10	A₁	304	288	0.37
11	A₁	126	119	0.22
12	A₂	3163	2995	0.00
13	A₂	1349	1278	0.00
14	A₂	1136	1076	0.00
15	A₂	852	807	0.00
16	A₂	158	150	0.00
17	A₂	57i	54i	0.00
18	B₁	3174	3005	27.49
19	B₁	3136	2970	0.47
20	B₁	1301	1232	2.89
21	B₁	1043	988	4.87
22	B₁	767	726	3.47
23	B₁	125	119	20.57
24	B₁	76	72	27.05
25	B₂	3108	2943	4.43
26	B₂	2756	2610	24.74
27	B₂	1518	1438	4.47
28	B₂	1414	1339	20.84
29	B₂	1264	1197	16.28
30	B₂	1090	1032	0.10
31	B₂	911	863	0.32
32	B₂	731	693	3.68
33	B₂	333	315	8.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.166
C2	0.000	1.256	-0.702
C3	0.000	-1.256	-0.702
H4	0.883	0.000	0.815
H5	-0.883	0.000	0.815
S6	0.000	2.726	0.386
S7	0.000	-2.726	0.386
H8	0.000	3.643	-0.594
H9	0.000	-3.643	-0.594
H10	0.888	1.272	-1.339
H11	-0.888	1.272	-1.339
H12	-0.888	-1.272	-1.339
H13	0.888	-1.272	-1.339

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5263	1.5263	1.0959	1.0959	2.7345	2.7345	3.7212	3.7212	2.1616	2.1616	2.1616	2.1616
C2	1.5263		2.5120	2.1581	2.1581	1.8282	4.1274	2.3893	4.9001	1.0935	1.0935	2.7546	2.7546
C3	1.5263	2.5120		2.1581	2.1581	4.1274	1.8282	4.9001	2.3893	2.7546	2.7546	1.0935	1.0935
H4	1.0959	2.1581	2.1581		1.7655	2.8970	2.8970	4.0043	4.0043	2.5020	3.0654	3.0654	2.5020
H5	1.0959	2.1581	2.1581	1.7655		2.8970	2.8970	4.0043	4.0043	3.0654	2.5020	2.5020	3.0654
S6	2.7345	1.8282	4.1274	2.8970	2.8970		5.4512	1.3419	6.4434	2.4242	2.4242	4.4439	4.4439
S7	2.7345	4.1274	1.8282	2.8970	2.8970	5.4512		6.4434	1.3419	4.4439	4.4439	2.4242	2.4242
H8	3.7212	2.3893	4.9001	4.0043	4.0043	1.3419	6.4434		7.2858	2.6390	2.6390	5.0502	5.0502
H9	3.7212	4.9001	2.3893	4.0043	4.0043	6.4434	1.3419	7.2858		5.0502	5.0502	2.6390	2.6390
H10	2.1616	1.0935	2.7546	2.5020	3.0654	2.4242	4.4439	2.6390	5.0502		1.7765	3.1034	2.5446
H11	2.1616	1.0935	2.7546	3.0654	2.5020	2.4242	4.4439	2.6390	5.0502	1.7765		2.5446	3.1034
H12	2.1616	2.7546	1.0935	3.0654	2.5020	4.4439	2.4242	5.0502	2.6390	3.1034	2.5446		1.7765
H13	2.1616	2.7546	1.0935	2.5020	3.0654	4.4439	2.4242	5.0502	2.6390	2.5446	3.1034	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.874	C1	C2	H10	110.095
C1	C2	H11	110.095	C1	C3	S7	108.874
C1	C3	H12	110.095	C1	C3	H13	110.095
C2	C1	C3	110.749	C2	C1	H4	109.679
C2	C1	H5	109.679	C2	S6	H8	96.622
C3	C1	H4	109.679	C3	C1	H5	109.679
C3	S7	H9	96.622	H4	C1	H5	107.310
S6	C2	H10	109.562	S6	C2	H11	109.562
S7	C3	H12	109.562	S7	C3	H13	109.562
H10	C2	H11	108.641	H12	C3	H13	108.641

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

using model chemistry: M06-2X/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	-0.323
2	C	-0.449
3	C	-0.449
4	H	0.193
5	H	0.193
6	S	-0.067
7	S	-0.067
8	H	0.101
9	H	0.101
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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