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	hartrees
Energy at 0K	-428.590506
Energy at 298.15K	-428.595802
Nuclear repulsion energy	345.452459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3057	0.00
2	A_g	1801	1637	0.00
3	A_g	1382	1255	0.00
4	A_g	1251	1136	0.00
5	A_g	927	843	0.00
6	A_g	490	445	0.00
7	A_u	1089	989	0.00
8	A_u	476	432	0.00
9	B_1g	915	831	0.00
10	B_1u	3348	3042	6.61
11	B_1u	1680	1526	285.55
12	B_1u	1349	1225	224.62
13	B_1u	1104	1003	1.35
14	B_1u	806	732	67.87
15	B_2g	1067	969	0.00
16	B_2g	785	713	0.00
17	B_2g	417	379	0.00
18	B_2u	3364	3056	2.38
19	B_2u	1557	1414	0.17
20	B_2u	1254	1139	0.18
21	B_2u	1147	1042	13.55
22	B_2u	379	344	5.25
23	B_3g	3350	3044	0.00
24	B_3g	1791	1627	0.00
25	B_3g	1420	1290	0.00
26	B_3g	698	634	0.00
27	B_3g	489	444	0.00
28	B_3u	960	872	88.26
29	B_3u	577	524	22.52
30	B_3u	178	162	1.84

Atom	y (Å)	z (Å)
C1	0.000	1.357
C2	0.000	-1.357
C3	1.201	0.691
C4	-1.201	0.691
C5	-1.201	-0.691
C6	1.201	-0.691
F7	0.000	2.681
F8	0.000	-2.681
H9	2.118	1.246
H10	-2.118	1.246
H11	-2.118	-1.246
H12	2.118	-1.246

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7143	1.3737	1.3737	2.3743	2.3743	1.3235	4.0378	2.1207	2.1207	3.3554	3.3554
C2	2.7143		2.3743	2.3743	1.3737	1.3737	4.0378	1.3235	3.3554	3.3554	2.1207	2.1207
C3	1.3737	2.3743		2.4025	2.7715	1.3818	2.3243	3.5792	1.0712	3.3650	3.8426	2.1424
C4	1.3737	2.3743	2.4025		1.3818	2.7715	2.3243	3.5792	3.3650	1.0712	2.1424	3.8426
C5	2.3743	1.3737	2.7715	1.3818		2.4025	3.5792	2.3243	3.8426	2.1424	1.0712	3.3650
C6	2.3743	1.3737	1.3818	2.7715	2.4025		3.5792	2.3243	2.1424	3.8426	3.3650	1.0712
F7	1.3235	4.0378	2.3243	2.3243	3.5792	3.5792		5.3613	2.5582	2.5582	4.4609	4.4609
F8	4.0378	1.3235	3.5792	3.5792	2.3243	2.3243	5.3613		4.4609	4.4609	2.5582	2.5582
H9	2.1207	3.3554	1.0712	3.3650	3.8426	2.1424	2.5582	4.4609		4.2354	4.9137	2.4911
H10	2.1207	3.3554	3.3650	1.0712	2.1424	3.8426	2.5582	4.4609	4.2354		2.4911	4.9137
H11	3.3554	2.1207	3.8426	2.1424	1.0712	3.3650	4.4609	2.5582	4.9137	2.4911		4.2354
H12	3.3554	2.1207	2.1424	3.8426	3.3650	1.0712	4.4609	2.5582	2.4911	4.9137	4.2354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.014	C1	C3	H9	119.802
C1	C4	C5	119.014	C1	C4	H10	119.802
C2	C5	C4	119.014	C2	C5	H11	119.802
C2	C6	C3	119.014	C2	C6	H12	119.802
C3	C1	C4	121.973	C3	C1	F7	119.014
C3	C6	H12	121.184	C4	C1	F7	119.014
C4	C5	H11	121.184	C5	C2	C6	121.973
C5	C2	F8	119.014	C5	C4	H10	121.184
C6	C2	F8	119.014	C6	C3	H9	121.184

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

using model chemistry: HF/aug-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	0.946
2	C	0.946
3	C	-0.490
4	C	-0.490
5	C	-0.490
6	C	-0.490
7	F	-0.758
8	F	-0.758
9	H	0.396
10	H	0.396
11	H	0.396
12	H	0.396

<r²>	250.072
(<r²>)^1/2	15.814

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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