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	hartrees
Energy at 0K	-430.694398
Energy at 298.15K	-430.699087
Nuclear repulsion energy	341.864290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3127	4.40
2	A₁	3230	3105	11.06
3	A₁	1652	1589	12.03
4	A₁	1528	1469	137.91
5	A₁	1373	1320	0.04
6	A₁	1272	1222	81.96
7	A₁	1199	1153	1.45
8	A₁	1045	1005	9.92
9	A₁	749	720	33.34
10	A₁	575	553	5.88
11	A₁	272	261	0.56
12	A₂	1018	979	0.00
13	A₂	881	847	0.00
14	A₂	725	697	0.00
15	A₂	559	538	0.00
16	A₂	184	177	0.00
17	B₁	971	934	5.22
18	B₁	792	761	120.68
19	B₁	461	444	5.36
20	B₁	284	273	0.00
21	B₂	3243	3118	4.76
22	B₂	3215	3091	2.15
23	B₂	1646	1582	4.12
24	B₂	1481	1424	12.41
25	B₂	1294	1243	0.04
26	B₂	1197	1150	17.30
27	B₂	1113	1070	35.86
28	B₂	846	813	18.17
29	B₂	533	513	3.45
30	B₂	426	410	0.41

Atom	y (Å)	z (Å)
C1	0.703	-0.536
C2	-0.703	-0.536
C3	-1.411	0.673
C4	-0.705	1.890
C5	0.705	1.890
C6	1.411	0.673
F7	1.382	-1.737
F8	-1.382	-1.737
H9	-2.496	0.643
H10	-1.252	2.828
H11	1.252	2.828
H12	2.496	0.643

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4051	2.4345	2.8047	2.4259	1.4008	1.3806	2.4063	3.4088	3.8904	3.4083	2.1460
C2	1.4051		1.4008	2.4259	2.8047	2.4345	2.4063	1.3806	2.1460	3.4083	3.8904	3.4088
C3	2.4345	1.4008		1.4072	2.4411	2.8217	3.6892	2.4104	1.0858	2.1610	3.4259	3.9072
C4	2.8047	2.4259	1.4072		1.4101	2.4411	4.1852	3.6902	2.1829	1.0858	2.1704	3.4358
C5	2.4259	2.8047	2.4411	1.4101		1.4072	3.6902	4.1852	3.4358	2.1704	1.0858	2.1829
C6	1.4008	2.4345	2.8217	2.4411	1.4072		2.4104	3.6892	3.9072	3.4259	2.1610	1.0858
F7	1.3806	2.4063	3.6892	4.1852	3.6902	2.4104		2.7643	4.5503	5.2709	4.5672	2.6277
F8	2.4063	1.3806	2.4104	3.6902	4.1852	3.6892	2.7643		2.6277	4.5672	5.2709	4.5503
H9	3.4088	2.1460	1.0858	2.1829	3.4358	3.9072	4.5503	2.6277		2.5147	4.3391	4.9924
H10	3.8904	3.4083	2.1610	1.0858	2.1704	3.4259	5.2709	4.5672	2.5147		2.5045	4.3391
H11	3.4083	3.8904	3.4259	2.1704	1.0858	2.1610	4.5672	5.2709	4.3391	2.5045		2.5147
H12	2.1460	3.4088	3.9072	3.4358	2.1829	1.0858	2.6277	4.5503	4.9924	4.3391	2.5147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.376	C1	C2	F8	119.489
C1	C6	C5	119.521	C1	C6	H12	118.775
C2	C1	C6	120.376	C2	C1	F7	119.489
C2	C3	C4	119.521	C2	C3	H9	118.775
C3	C2	F8	120.135	C3	C4	C5	120.104
C3	C4	H10	119.634	C4	C3	H9	121.704
C4	C5	C6	120.104	C4	C5	H11	120.263
C5	C4	H10	120.263	C5	C6	H12	121.704
C6	C1	F7	120.135	C6	C5	H11	119.634

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/SDD

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	0.210
2	C	0.210
3	C	-0.298
4	C	-0.181
5	C	-0.181
6	C	-0.298
7	F	-0.219
8	F	-0.219
9	H	0.255
10	H	0.233
11	H	0.233
12	H	0.255

<r²>	236.829
(<r²>)^1/2	15.389

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)