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	hartrees
Energy at 0K	-915.431413
Energy at 298.15K	-915.439668
HF Energy	-915.431413
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	2957	68.53
2	A₁	3002	2943	1.79
3	A₁	2633	2582	20.46
4	A₁	1506	1477	1.54
5	A₁	1492	1462	0.20
6	A₁	1295	1269	37.89
7	A₁	1083	1062	2.80
8	A₁	832	816	1.07
9	A₁	767	752	1.37
10	A₁	290	284	0.43
11	A₁	124	122	0.22
12	A₂	3059	2999	0.00
13	A₂	1325	1299	0.00
14	A₂	1109	1087	0.00
15	A₂	834	818	0.00
16	A₂	172	169	0.00
17	A₂	79	77	0.00
18	B₁	3077	3016	50.02
19	B₁	3041	2981	0.05
20	B₁	1272	1247	2.65
21	B₁	1016	996	4.76
22	B₁	753	738	4.28
23	B₁	160	156	42.93
24	B₁	94	92	0.09
25	B₂	3006	2947	2.63
26	B₂	2633	2581	43.76
27	B₂	1486	1457	3.62
28	B₂	1372	1345	20.92
29	B₂	1234	1210	25.65
30	B₂	1043	1022	0.20
31	B₂	883	866	0.01
32	B₂	675	662	4.96
33	B₂	325	319	9.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.166
C2	0.000	1.262	-0.705
C3	0.000	-1.262	-0.705
H4	0.886	0.000	0.818
H5	-0.886	0.000	0.818
S6	0.000	2.754	0.388
S7	0.000	-2.754	0.388
H8	0.000	3.669	-0.610
H9	0.000	-3.669	-0.610
H10	0.892	1.283	-1.346
H11	-0.892	1.283	-1.346
H12	-0.892	-1.283	-1.346
H13	0.892	-1.283	-1.346

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5331	1.5331	1.1003	1.1003	2.7633	2.7633	3.7501	3.7501	2.1743	2.1743	2.1743	2.1743
C2	1.5331		2.5241	2.1674	2.1674	1.8499	4.1625	2.4089	4.9321	1.0989	1.0989	2.7723	2.7723
C3	1.5331	2.5241		2.1674	2.1674	4.1625	1.8499	4.9321	2.4089	2.7723	2.7723	1.0989	1.0989
H4	1.1003	2.1674	2.1674		1.7715	2.9250	2.9250	4.0357	4.0357	2.5162	3.0810	3.0810	2.5162
H5	1.1003	2.1674	2.1674	1.7715		2.9250	2.9250	4.0357	4.0357	3.0810	2.5162	2.5162	3.0810
S6	2.7633	1.8499	4.1625	2.9250	2.9250		5.5086	1.3540	6.5005	2.4430	2.4430	4.4839	4.4839
S7	2.7633	4.1625	1.8499	2.9250	2.9250	5.5086		6.5005	1.3540	4.4839	4.4839	2.4430	2.4430
H8	3.7501	2.4089	4.9321	4.0357	4.0357	1.3540	6.5005		7.3382	2.6515	2.6515	5.0857	5.0857
H9	3.7501	4.9321	2.4089	4.0357	4.0357	6.5005	1.3540	7.3382		5.0857	5.0857	2.6515	2.6515
H10	2.1743	1.0989	2.7723	2.5162	3.0810	2.4430	4.4839	2.6515	5.0857		1.7846	3.1259	2.5664
H11	2.1743	1.0989	2.7723	3.0810	2.5162	2.4430	4.4839	2.6515	5.0857	1.7846		2.5664	3.1259
H12	2.1743	2.7723	1.0989	3.0810	2.5162	4.4839	2.4430	5.0857	2.6515	3.1259	2.5664		1.7846
H13	2.1743	2.7723	1.0989	2.5162	3.0810	4.4839	2.4430	5.0857	2.6515	2.5664	3.1259	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.927	C1	C2	H10	109.261
C1	C2	H11	109.261	C1	C3	S7	108.927
C1	C3	H12	109.261	C1	C3	H13	109.261
C2	C1	C3	109.149	C2	C1	H4	109.210
C2	C1	H5	109.210	C2	S6	H8	107.258
C3	C1	H4	109.210	C3	C1	H5	109.210
C3	S7	H9	107.258	H4	C1	H5	110.829
S6	C2	H10	110.041	S6	C2	H11	110.041
S7	C3	H12	110.041	S7	C3	H13	110.041
H10	C2	H11	109.293	H12	C3	H13	109.293

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

using model chemistry: B97D3/6-31G*

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	-0.288
2	C	-0.411
3	C	-0.411
4	H	0.180
5	H	0.180
6	S	-0.081
7	S	-0.081
8	H	0.096
9	H	0.096
10	H	0.180
11	H	0.180
12	H	0.180
13	H	0.180

<r²>	350.019
(<r²>)^1/2	18.709

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

using model chemistry: B97D3/6-31G*

States and conformations

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