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	hartrees
Energy at 0K	-41.656305
Energy at 298.15K	-41.664743
HF Energy	-40.997512
Nuclear repulsion energy	96.351105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	2946	61.26
2	A₁	3081	2935	0.21
3	A₁	2710	2582	4.70
4	A₁	1540	1468	2.71
5	A₁	1527	1455	0.15
6	A₁	1345	1282	41.40
7	A₁	1117	1064	1.67
8	A₁	872	831	0.70
9	A₁	812	774	0.57
10	A₁	303	289	0.34
11	A₁	129	123	0.17
12	A₂	3154	3005	0.00
13	A₂	1349	1285	0.00
14	A₂	1130	1077	0.00
15	A₂	857	817	0.00
16	A₂	172	164	0.00
17	A₂	79	75	0.00
18	B₁	3170	3020	36.39
19	B₁	3138	2990	0.05
20	B₁	1305	1243	3.50
21	B₁	1053	1003	5.45
22	B₁	768	732	3.11
23	B₁	156	148	48.89
24	B₁	104	99	0.04
25	B₂	3085	2940	5.08
26	B₂	2710	2582	12.27
27	B₂	1523	1452	4.00
28	B₂	1420	1353	20.83
29	B₂	1262	1202	12.52
30	B₂	1089	1038	0.08
31	B₂	906	863	0.74
32	B₂	738	703	2.83
33	B₂	336	321	8.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.328
C2	0.000	1.264	-0.544
C3	0.000	-1.264	-0.544
H4	0.887	0.000	0.973
H5	-0.887	0.000	0.973
S6	0.000	2.737	0.556
S7	0.000	-2.737	0.556
H8	0.000	3.662	-0.430
H9	0.000	-3.662	-0.430
H10	0.892	1.280	-1.179
H11	-0.892	1.280	-1.179
H12	-0.892	-1.280	-1.179
H13	0.892	-1.280	-1.179

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5358	1.5358	1.0965	1.0965	2.7468	2.7468	3.7400	3.7400	2.1698	2.1698	2.1698	2.1698
C2	1.5358		2.5273	2.1649	2.1649	1.8391	4.1495	2.4015	4.9274	1.0951	1.0951	2.7697	2.7697
C3	1.5358	2.5273		2.1649	2.1649	4.1495	1.8391	4.9274	2.4015	2.7697	2.7697	1.0951	1.0951
H4	1.0965	2.1649	2.1649		1.7735	2.9076	2.9076	4.0209	4.0209	2.5043	3.0720	3.0720	2.5043
H5	1.0965	2.1649	2.1649	1.7735		2.9076	2.9076	4.0209	4.0209	3.0720	2.5043	2.5043	3.0720
S6	2.7468	1.8391	4.1495	2.9076	2.9076		5.4747	1.3515	6.4752	2.4347	2.4347	4.4663	4.4663
S7	2.7468	4.1495	1.8391	2.9076	2.9076	5.4747		6.4752	1.3515	4.4663	4.4663	2.4347	2.4347
H8	3.7400	2.4015	4.9274	4.0209	4.0209	1.3515	6.4752		7.3248	2.6517	2.6517	5.0783	5.0783
H9	3.7400	4.9274	2.4015	4.0209	4.0209	6.4752	1.3515	7.3248		5.0783	5.0783	2.6517	2.6517
H10	2.1698	1.0951	2.7697	2.5043	3.0720	2.4347	4.4663	2.6517	5.0783		1.7848	3.1215	2.5609
H11	2.1698	1.0951	2.7697	3.0720	2.5043	2.4347	4.4663	2.6517	5.0783	1.7848		2.5609	3.1215
H12	2.1698	2.7697	1.0951	3.0720	2.5043	4.4663	2.4347	5.0783	2.6517	3.1215	2.5609		1.7848
H13	2.1698	2.7697	1.0951	2.5043	3.0720	4.4663	2.4347	5.0783	2.6517	2.5609	3.1215	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.622	C1	C2	H10	109.994
C1	C2	H11	109.994	C1	C3	S7	108.622
C1	C3	H12	109.994	C1	C3	H13	109.994
C2	C1	C3	110.728	C2	C1	H4	109.529
C2	C1	H5	109.529	C2	S6	H8	96.449
C3	C1	H4	109.529	C3	C1	H5	109.529
C3	S7	H9	96.449	H4	C1	H5	107.946
S6	C2	H10	109.529	S6	C2	H11	109.529
S7	C3	H12	109.529	S7	C3	H13	109.529
H10	C2	H11	109.160	H12	C3	H13	109.160

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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