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	hartrees
Energy at 0K	-430.255653
Energy at 298.15K	-430.260450
HF Energy	-430.255653
Nuclear repulsion energy	341.903118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3098	0.00
2	A_g	1705	1621	0.00
3	A_g	1336	1269	0.00
4	A_g	1171	1113	0.00
5	A_g	887	843	0.00
6	A_g	457	434	0.00
7	A_u	954	906	0.00
8	A_u	436	414	0.00
9	B_1g	816	776	0.00
10	B_1u	3245	3084	5.82
11	B_1u	1582	1503	270.68
12	B_1u	1274	1211	147.35
13	B_1u	1035	984	2.77
14	B_1u	760	722	47.87
15	B_2g	933	887	0.00
16	B_2g	697	662	0.00
17	B_2g	385	366	0.00
18	B_2u	3259	3097	0.95
19	B_2u	1472	1399	0.69
20	B_2u	1381	1312	0.65
21	B_2u	1117	1061	13.57
22	B_2u	351	333	3.86
23	B_3g	3248	3086	0.00
24	B_3g	1690	1606	0.00
25	B_3g	1308	1243	0.00
26	B_3g	648	616	0.00
27	B_3g	447	424	0.00
28	B_3u	849	807	87.09
29	B_3u	521	495	11.11
30	B_3u	164	156	1.27

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.710
F8	0.000	-2.710
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7390	1.3875	1.3875	2.3950	2.3950	1.3408	4.0798	2.1422	2.1422	3.3900	3.3900
C2	2.7390		2.3950	2.3950	1.3875	1.3875	4.0798	1.3408	3.3900	3.3900	2.1422	2.1422
C3	1.3875	2.3950		2.4258	2.7964	1.3913	2.3516	3.6155	1.0850	3.3995	3.8811	2.1642
C4	1.3875	2.3950	2.4258		1.3913	2.7964	2.3516	3.6155	3.3995	1.0850	2.1642	3.8811
C5	2.3950	1.3875	2.7964	1.3913		2.4258	3.6155	2.3516	3.8811	2.1642	1.0850	3.3995
C6	2.3950	1.3875	1.3913	2.7964	2.4258		3.6155	2.3516	2.1642	3.8811	3.3995	1.0850
F7	1.3408	4.0798	2.3516	2.3516	3.6155	3.6155		5.4206	2.5846	2.5846	4.5102	4.5102
F8	4.0798	1.3408	3.6155	3.6155	2.3516	2.3516	5.4206		4.5102	4.5102	2.5846	2.5846
H9	2.1422	3.3900	1.0850	3.3995	3.8811	2.1642	2.5846	4.5102		4.2789	4.9659	2.5203
H10	2.1422	3.3900	3.3995	1.0850	2.1642	3.8811	2.5846	4.5102	4.2789		2.5203	4.9659
H11	3.3900	2.1422	3.8811	2.1642	1.0850	3.3995	4.5102	2.5846	4.9659	2.5203		4.2789
H12	3.3900	2.1422	2.1642	3.8811	3.3995	1.0850	4.5102	2.5846	2.5203	4.9659	4.2789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.056	C1	C3	H9	119.593
C1	C4	C5	119.056	C1	C4	H10	119.593
C2	C5	C4	119.056	C2	C5	H11	119.593
C2	C6	C3	119.056	C2	C6	H12	119.593
C3	C1	C4	121.888	C3	C1	F7	119.056
C3	C6	H12	121.351	C4	C1	F7	119.056
C4	C5	H11	121.351	C5	C2	C6	121.888
C5	C2	F8	119.056	C5	C4	H10	121.351
C6	C2	F8	119.056	C6	C3	H9	121.351

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

using model chemistry: PBE1PBE/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	0.386
2	C	0.386
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	F	-0.297
8	F	-0.297
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	253.521
(<r²>)^1/2	15.922

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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