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	hartrees
Energy at 0K	-430.916553
Energy at 298.15K	-430.921392
Nuclear repulsion energy	341.995188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3108	0.00
2	A_g	1647	1596	0.00
3	A_g	1266	1227	0.00
4	A_g	1163	1126	0.00
5	A_g	868	841	0.00
6	A_g	458	444	0.00
7	A_u	970	940	0.00
8	A_u	438	424	0.00
9	B_1g	816	790	0.00
10	B_1u	3194	3094	4.74
11	B_1u	1541	1493	234.05
12	B_1u	1227	1189	202.71
13	B_1u	1030	998	1.03
14	B_1u	747	724	67.16
15	B_2g	954	925	0.00
16	B_2g	719	697	0.00
17	B_2g	377	366	0.00
18	B_2u	3207	3107	0.44
19	B_2u	1445	1400	0.43
20	B_2u	1326	1284	0.01
21	B_2u	1109	1074	11.47
22	B_2u	348	337	4.23
23	B_3g	3196	3096	0.00
24	B_3g	1650	1599	0.00
25	B_3g	1310	1269	0.00
26	B_3g	649	629	0.00
27	B_3g	450	436	0.00
28	B_3u	859	833	72.94
29	B_3u	519	503	18.50
30	B_3u	160	155	1.68

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.713
F8	0.000	-2.713
H9	2.134	1.255
H10	-2.134	1.255
H11	-2.134	-1.255
H12	2.134	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7364	1.3850	1.3850	2.3923	2.3923	1.3450	4.0814	2.1371	2.1371	3.3817	3.3817
C2	2.7364		2.3923	2.3923	1.3850	1.3850	4.0814	1.3450	3.3817	3.3817	2.1371	2.1371
C3	1.3850	2.3923		2.4210	2.7919	1.3904	2.3532	3.6169	1.0800	3.3911	3.8717	2.1579
C4	1.3850	2.3923	2.4210		1.3904	2.7919	2.3532	3.6169	3.3911	1.0800	2.1579	3.8717
C5	2.3923	1.3850	2.7919	1.3904		2.4210	3.6169	2.3532	3.8717	2.1579	1.0800	3.3911
C6	2.3923	1.3850	1.3904	2.7919	2.4210		3.6169	2.3532	2.1579	3.8717	3.3911	1.0800
F7	1.3450	4.0814	2.3532	2.3532	3.6169	3.6169		5.4263	2.5846	2.5846	4.5057	4.5057
F8	4.0814	1.3450	3.6169	3.6169	2.3532	2.3532	5.4263		4.5057	4.5057	2.5846	2.5846
H9	2.1371	3.3817	1.0800	3.3911	3.8717	2.1579	2.5846	4.5057		4.2682	4.9516	2.5102
H10	2.1371	3.3817	3.3911	1.0800	2.1579	3.8717	2.5846	4.5057	4.2682		2.5102	4.9516
H11	3.3817	2.1371	3.8717	2.1579	1.0800	3.3911	4.5057	2.5846	4.9516	2.5102		4.2682
H12	3.3817	2.1371	2.1579	3.8717	3.3911	1.0800	4.5057	2.5846	2.5102	4.9516	4.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.073	C1	C3	H9	119.702
C1	C4	C5	119.073	C1	C4	H10	119.702
C2	C5	C4	119.073	C2	C5	H11	119.702
C2	C6	C3	119.073	C2	C6	H12	119.702
C3	C1	C4	121.854	C3	C1	F7	119.073
C3	C6	H12	121.225	C4	C1	F7	119.073
C4	C5	H11	121.225	C5	C2	C6	121.854
C5	C2	F8	119.073	C5	C4	H10	121.225
C6	C2	F8	119.073	C6	C3	H9	121.225

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

using model chemistry: B3LYP/cc-pVQZ

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	0.371
2	C	0.371
3	C	-0.201
4	C	-0.201
5	C	-0.201
6	C	-0.201
7	F	-0.269
8	F	-0.269
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150

<r²>	254.495
(<r²>)^1/2	15.953

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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