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	hartrees
Energy at 0K	-430.552488
Energy at 298.15K
HF Energy	-430.552488
Nuclear repulsion energy	342.000263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3260	3099	0.00	278.63	0.15	0.27
2	A_g	1716	1631	0.00	6.16	0.68	0.81
3	A_g	1350	1283	0.00	15.16	0.16	0.27
4	A_g	1157	1099	0.00	10.62	0.70	0.83
5	A_g	893	848	0.00	31.48	0.10	0.17
6	A_g	457	435	0.00	4.08	0.48	0.65
7	A_u	971	923	0.00	0.00	0.00	0.00
8	A_u	436	414	0.00	0.00	0.00	0.00
9	B_1g	828	787	0.00	6.14	0.75	0.86
10	B_1u	3247	3086	3.47	0.00	0.00	0.00
11	B_1u	1587	1509	283.17	0.00	0.00	0.00
12	B_1u	1278	1214	131.95	0.00	0.00	0.00
13	B_1u	1030	979	2.35	0.00	0.00	0.00
14	B_1u	761	723	47.01	0.00	0.00	0.00
15	B_2g	944	897	0.00	3.51	0.75	0.86
16	B_2g	700	665	0.00	0.12	0.75	0.86
17	B_2g	387	368	0.00	4.17	0.75	0.86
18	B_2u	3260	3098	0.04	0.00	0.15	0.27
19	B_2u	1473	1399	0.47	0.00	0.00	0.00
20	B_2u	1337	1270	1.39	0.00	0.00	0.00
21	B_2u	1104	1049	12.63	0.00	0.00	0.00
22	B_2u	351	333	4.64	0.00	0.00	0.00
23	B_3g	3249	3088	0.00	131.17	0.75	0.86
24	B_3g	1701	1616	0.00	7.50	0.75	0.86
25	B_3g	1293	1229	0.00	2.49	0.75	0.86
26	B_3g	648	616	0.00	7.75	0.75	0.86
27	B_3g	446	424	0.00	0.07	0.75	0.86
28	B_3u	857	815	84.96	0.00	0.00	0.00
29	B_3u	521	495	10.19	0.00	0.00	0.00
30	B_3u	164	156	1.58	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.214	0.696
C4	-1.214	0.696
C5	-1.214	-0.696
C6	1.214	-0.696
F7	0.000	2.708
F8	0.000	-2.708
H9	2.137	1.264
H10	-2.137	1.264
H11	-2.137	-1.264
H12	2.137	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7328	1.3870	1.3870	2.3929	2.3929	1.3419	4.0747	2.1392	2.1392	3.3888	3.3888
C2	2.7328		2.3929	2.3929	1.3870	1.3870	4.0747	1.3419	3.3888	3.3888	2.1392	2.1392
C3	1.3870	2.3929		2.4281	2.7985	1.3913	2.3505	3.6140	1.0836	3.3986	3.8817	2.1659
C4	1.3870	2.3929	2.4281		1.3913	2.7985	2.3505	3.6140	3.3986	1.0836	2.1659	3.8817
C5	2.3929	1.3870	2.7985	1.3913		2.4281	3.6140	2.3505	3.8817	2.1659	1.0836	3.3986
C6	2.3929	1.3870	1.3913	2.7985	2.4281		3.6140	2.3505	2.1659	3.8817	3.3986	1.0836
F7	1.3419	4.0747	2.3505	2.3505	3.6140	3.6140		5.4166	2.5791	2.5791	4.5104	4.5104
F8	4.0747	1.3419	3.6140	3.6140	2.3505	2.3505	5.4166		4.5104	4.5104	2.5791	2.5791
H9	2.1392	3.3888	1.0836	3.3986	3.8817	2.1659	2.5791	4.5104		4.2734	4.9651	2.5278
H10	2.1392	3.3888	3.3986	1.0836	2.1659	3.8817	2.5791	4.5104	4.2734		2.5278	4.9651
H11	3.3888	2.1392	3.8817	2.1659	1.0836	3.3986	4.5104	2.5791	4.9651	2.5278		4.2734
H12	3.3888	2.1392	2.1659	3.8817	3.3986	1.0836	4.5104	2.5791	2.5278	4.9651	4.2734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.919	C1	C3	H9	119.452
C1	C4	C5	118.919	C1	C4	H10	119.452
C2	C5	C4	118.919	C2	C5	H11	119.452
C2	C6	C3	118.919	C2	C6	H12	119.452
C3	C1	C4	122.161	C3	C1	F7	118.919
C3	C6	H12	121.628	C4	C1	F7	118.919
C4	C5	H11	121.628	C5	C2	C6	122.161
C5	C2	F8	118.919	C5	C4	H10	121.628
C6	C2	F8	118.919	C6	C3	H9	121.628

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

using model chemistry: M06-2X/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	0.347
2	C	0.347
3	C	-0.171
4	C	-0.171
5	C	-0.171
6	C	-0.171
7	F	-0.303
8	F	-0.303
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

<r²>	253.511
(<r²>)^1/2	15.922

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

using model chemistry: M06-2X/6-31G**

States and conformations

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