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	hartrees
Energy at 0K	-915.098843
Energy at 298.15K	-915.090130
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	2952	56.94
2	A₁	3057	2935	0.06
3	A₁	2687	2580	16.97
4	A₁	1536	1475	1.90
5	A₁	1521	1461	0.13
6	A₁	1322	1270	38.17
7	A₁	1103	1059	3.34
8	A₁	853	819	1.23
9	A₁	784	753	1.62
10	A₁	295	283	0.40
11	A₁	128	123	0.22
12	A₂	3116	2993	0.00
13	A₂	1348	1294	0.00
14	A₂	1128	1084	0.00
15	A₂	849	815	0.00
16	A₂	194	186	0.00
17	A₂	98	94	0.00
18	B₁	3131	3007	39.48
19	B₁	3093	2970	0.32
20	B₁	1295	1243	2.36
21	B₁	1035	994	4.47
22	B₁	765	735	3.97
23	B₁	185	178	43.20
24	B₁	101	97	0.01
25	B₂	3066	2945	3.57
26	B₂	2687	2580	35.34
27	B₂	1517	1456	3.85
28	B₂	1403	1348	19.92
29	B₂	1260	1210	23.59
30	B₂	1061	1019	0.02
31	B₂	903	867	0.08
32	B₂	695	668	4.55
33	B₂	330	317	8.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.161
C2	0.000	1.263	-0.705
C3	0.000	-1.263	-0.705
H4	0.882	0.000	0.813
H5	-0.882	0.000	0.813
S6	0.000	2.753	0.389
S7	0.000	-2.753	0.389
H8	0.000	3.673	-0.600
H9	0.000	-3.673	-0.600
H10	0.888	1.287	-1.344
H11	-0.888	1.287	-1.344
H12	-0.888	-1.287	-1.344
H13	0.888	-1.287	-1.344

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5317	1.5317	1.0967	1.0967	2.7622	2.7622	3.7507	3.7507	2.1706	2.1706	2.1706	2.1706
C2	1.5317		2.5268	2.1627	2.1627	1.8475	4.1623	2.4114	4.9371	1.0946	1.0946	2.7756	2.7756
C3	1.5317	2.5268		2.1627	2.1627	4.1623	1.8475	4.9371	2.4114	2.7756	2.7756	1.0946	1.0946
H4	1.0967	2.1627	2.1627		1.7644	2.9217	2.9217	4.0327	4.0327	2.5115	3.0729	3.0729	2.5115
H5	1.0967	2.1627	2.1627	1.7644		2.9217	2.9217	4.0327	4.0327	3.0729	2.5115	2.5115	3.0729
S6	2.7622	1.8475	4.1623	2.9217	2.9217		5.5056	1.3505	6.5010	2.4366	2.4366	4.4847	4.4847
S7	2.7622	4.1623	1.8475	2.9217	2.9217	5.5056		6.5010	1.3505	4.4847	4.4847	2.4366	2.4366
H8	3.7507	2.4114	4.9371	4.0327	4.0327	1.3505	6.5010		7.3451	2.6516	2.6516	5.0934	5.0934
H9	3.7507	4.9371	2.4114	4.0327	4.0327	6.5010	1.3505	7.3451		5.0934	5.0934	2.6516	2.6516
H10	2.1706	1.0946	2.7756	2.5115	3.0729	2.4366	4.4847	2.6516	5.0934		1.7768	3.1283	2.5747
H11	2.1706	1.0946	2.7756	3.0729	2.5115	2.4366	4.4847	2.6516	5.0934	1.7768		2.5747	3.1283
H12	2.1706	2.7756	1.0946	3.0729	2.5115	4.4847	2.4366	5.0934	2.6516	3.1283	2.5747		1.7768
H13	2.1706	2.7756	1.0946	2.5115	3.0729	4.4847	2.4366	5.0934	2.6516	2.5747	3.1283	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.294	C1	C2	H10	110.371
C1	C2	H11	110.371	C1	C3	S7	109.294
C1	C3	H12	110.371	C1	C3	H13	110.371
C2	C1	C3	111.143	C2	C1	H4	109.624
C2	C1	H5	109.624	C2	S6	H8	96.649
C3	C1	H4	109.624	C3	C1	H5	109.624
C3	S7	H9	96.649	H4	C1	H5	107.113
S6	C2	H10	109.132	S6	C2	H11	109.132
S7	C3	H12	109.132	S7	C3	H13	109.132
H10	C2	H11	108.513	H12	C3	H13	108.513

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.278	0.404	0.407
2	C	-0.402	-0.295	-0.567
3	C	-0.402	-0.295	-0.567
4	H	0.175	0.015	0.063
5	H	0.175	0.015	0.064
6	S	-0.076	-0.367	-0.333
7	S	-0.076	-0.367	-0.333
8	H	0.092	0.223	0.231
9	H	0.092	0.223	0.231
10	H	0.175	0.111	0.202
11	H	0.175	0.111	0.201
12	H	0.175	0.111	0.201
13	H	0.175	0.111	0.202

	x	y	z	Total
	0.000	0.000	-3.044	3.044
CHELPG	0.000	0.000	-3.090	3.090
AIM
ESP	0.006	0.000	-3.121	3.121

<r²>	349.971
(<r²>)^1/2	18.708

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

using model chemistry: G3B3

States and conformations

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