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	hartrees
Energy at 0K	-430.547315
Energy at 298.15K	-430.552159
HF Energy	-430.547315
Nuclear repulsion energy	341.967348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3087	0.00
2	A_g	1724	1633	0.00
3	A_g	1351	1280	0.00
4	A_g	1167	1105	0.00
5	A_g	897	849	0.00
6	A_g	458	434	0.00
7	A_u	977	925	0.00
8	A_u	439	416	0.00
9	B_1g	838	793	0.00
10	B_1u	3247	3075	3.14
11	B_1u	1594	1509	276.12
12	B_1u	1281	1213	138.23
13	B_1u	1038	983	2.61
14	B_1u	761	720	47.15
15	B_2g	953	903	0.00
16	B_2g	703	666	0.00
17	B_2g	389	368	0.00
18	B_2u	3259	3086	0.00
19	B_2u	1483	1404	0.39
20	B_2u	1357	1285	1.08
21	B_2u	1113	1054	12.76
22	B_2u	355	336	4.73
23	B_3g	3249	3077	0.00
24	B_3g	1715	1624	0.00
25	B_3g	1304	1235	0.00
26	B_3g	648	613	0.00
27	B_3g	449	426	0.00
28	B_3u	865	819	85.95
29	B_3u	527	499	9.40
30	B_3u	164	155	1.52

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	2.709
F8	0.000	-2.709
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		2.7330	1.3870	1.3870	2.3930	2.3930	1.3422	4.0752	2.1394	2.1394	3.3894	3.3894
C2	2.7330		2.3930	2.3930	1.3870	1.3870	4.0752	1.3422	3.3894	3.3894	2.1394	2.1394
C3	1.3870	2.3930		2.4280	2.7984	1.3914	2.3507	3.6144	1.0841	3.3989	3.8821	2.1666
C4	1.3870	2.3930	2.4280		1.3914	2.7984	2.3507	3.6144	3.3989	1.0841	2.1666	3.8821
C5	2.3930	1.3870	2.7984	1.3914		2.4280	3.6144	2.3507	3.8821	2.1666	1.0841	3.3989
C6	2.3930	1.3870	1.3914	2.7984	2.4280		3.6144	2.3507	2.1666	3.8821	3.3989	1.0841
F7	1.3422	4.0752	2.3507	2.3507	3.6144	3.6144		5.4174	2.5792	2.5792	4.5113	4.5113
F8	4.0752	1.3422	3.6144	3.6144	2.3507	2.3507	5.4174		4.5113	4.5113	2.5792	2.5792
H9	2.1394	3.3894	1.0841	3.3989	3.8821	2.1666	2.5792	4.5113		4.2739	4.9660	2.5289
H10	2.1394	3.3894	3.3989	1.0841	2.1666	3.8821	2.5792	4.5113	4.2739		2.5289	4.9660
H11	3.3894	2.1394	3.8821	2.1666	1.0841	3.3989	4.5113	2.5792	4.9660	2.5289		4.2739
H12	3.3894	2.1394	2.1666	3.8821	3.3989	1.0841	4.5113	2.5792	2.5289	4.9660	4.2739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.922	C1	C3	H9	119.435
C1	C4	C5	118.922	C1	C4	H10	119.435
C2	C5	C4	118.922	C2	C5	H11	119.435
C2	C6	C3	118.922	C2	C6	H12	119.435
C3	C1	C4	122.156	C3	C1	F7	118.922
C3	C6	H12	121.642	C4	C1	F7	118.922
C4	C5	H11	121.642	C5	C2	C6	122.156
C5	C2	F8	118.922	C5	C4	H10	121.642
C6	C2	F8	118.922	C6	C3	H9	121.642

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	0.371
2	C	0.371
3	C	-0.225
4	C	-0.225
5	C	-0.225
6	C	-0.225
7	F	-0.304
8	F	-0.304
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192

<r²>	253.569
(<r²>)^1/2	15.924

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)