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	hartrees
Energy at 0K	-428.215718
Energy at 298.15K
HF Energy	-428.215718
Nuclear repulsion energy	339.768516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3125	0.00
2	A_g	1680	1612	0.00
3	A_g	1337	1283	0.00
4	A_g	1206	1157	0.00
5	A_g	879	843	0.00
6	A_g	469	450	0.00
7	A_u	1032	990	0.00
8	A_u	460	442	0.00
9	B_1g	865	829	0.00
10	B_1u	3241	3109	3.12
11	B_1u	1587	1523	205.09
12	B_1u	1294	1242	81.17
13	B_1u	1050	1007	1.08
14	B_1u	767	736	35.11
15	B_2g	1029	987	0.00
16	B_2g	772	740	0.00
17	B_2g	405	388	0.00
18	B_2u	3255	3122	0.04
19	B_2u	1457	1398	0.04
20	B_2u	1346	1291	0.29
21	B_2u	1139	1093	14.95
22	B_2u	334	321	4.06
23	B_3g	3242	3110	0.00
24	B_3g	1635	1569	0.00
25	B_3g	1345	1290	0.00
26	B_3g	670	643	0.00
27	B_3g	439	422	0.00
28	B_3u	904	868	133.41
29	B_3u	546	524	20.52
30	B_3u	165	159	1.60

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.207	0.696
C4	-1.207	0.696
C5	-1.207	-0.696
C6	1.207	-0.696
F7	0.000	2.749
F8	0.000	-2.749
H9	2.135	1.252
H10	-2.135	1.252
H11	-2.135	-1.252
H12	2.135	-1.252

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7644	1.3889	1.3889	2.4030	2.4030	1.3669	4.1313	2.1393	2.1393	3.3912	3.3912
C2	2.7644		2.4030	2.4030	1.3889	1.3889	4.1313	1.3669	3.3912	3.3912	2.1393	2.1393
C3	1.3889	2.4030		2.4146	2.7866	1.3910	2.3822	3.6501	1.0823	3.3887	3.8687	2.1576
C4	1.3889	2.4030	2.4146		1.3910	2.7866	2.3822	3.6501	3.3887	1.0823	2.1576	3.8687
C5	2.4030	1.3889	2.7866	1.3910		2.4146	3.6501	2.3822	3.8687	2.1576	1.0823	3.3887
C6	2.4030	1.3889	1.3910	2.7866	2.4146		3.6501	2.3822	2.1576	3.8687	3.3887	1.0823
F7	1.3669	4.1313	2.3822	2.3822	3.6501	3.6501		5.4982	2.6077	2.6077	4.5355	4.5355
F8	4.1313	1.3669	3.6501	3.6501	2.3822	2.3822	5.4982		4.5355	4.5355	2.6077	2.6077
H9	2.1393	3.3912	1.0823	3.3887	3.8687	2.1576	2.6077	4.5355		4.2707	4.9509	2.5046
H10	2.1393	3.3912	3.3887	1.0823	2.1576	3.8687	2.6077	4.5355	4.2707		2.5046	4.9509
H11	3.3912	2.1393	3.8687	2.1576	1.0823	3.3887	4.5355	2.6077	4.9509	2.5046		4.2707
H12	3.3912	2.1393	2.1576	3.8687	3.3887	1.0823	4.5355	2.6077	2.5046	4.9509	4.2707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.630	C1	C3	H9	119.406
C1	C4	C5	119.630	C1	C4	H10	119.406
C2	C5	C4	119.630	C2	C5	H11	119.406
C2	C6	C3	119.630	C2	C6	H12	119.406
C3	C1	C4	120.740	C3	C1	F7	119.630
C3	C6	H12	120.964	C4	C1	F7	119.630
C4	C5	H11	120.964	C5	C2	C6	120.740
C5	C2	F8	119.630	C5	C4	H10	120.964
C6	C2	F8	119.630	C6	C3	H9	120.964

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)

using model chemistry: B3PW91/3-21G*

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	0.294
2	C	0.294
3	C	-0.251
4	C	-0.251
5	C	-0.251
6	C	-0.251
7	F	-0.294
8	F	-0.294
9	H	0.251
10	H	0.251
11	H	0.251
12	H	0.251

<r²>	257.760
(<r²>)^1/2	16.055

All results from a given calculation for C6H4F2 (1,4-difluorobenzene)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₄F₂ (1,4-difluorobenzene)