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	hartrees
Energy at 0K	-430.739385
Energy at 298.15K
HF Energy	-430.739385
Nuclear repulsion energy	342.733444

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	3241	3095	0.00	280.38	0.15	0.26
2	A_g	1688	1612	0.00	5.74	0.71	0.83
3	A_g	1298	1239	0.00	25.29	0.06	0.12
4	A_g	1177	1124	0.00	6.96	0.60	0.75
5	A_g	882	842	0.00	35.70	0.06	0.12
6	A_g	464	443	0.00	5.50	0.43	0.61
7	A_u	957	914	0.00	0.00	0.00	0.00
8	A_u	430	411	0.00	0.00	0.00	0.00
9	B_1g	820	783	0.00	0.00	0.75	0.86
10	B_1u	3226	3081	3.43	0.00	0.00	0.00
11	B_1u	1564	1493	275.33	0.00	0.00	0.00
12	B_1u	1249	1193	197.34	0.00	0.00	0.00
13	B_1u	1040	993	2.79	0.00	0.00	0.00
14	B_1u	760	725	66.89	0.00	0.00	0.00
15	B_2g	896	855	0.00	0.11	0.75	0.86
16	B_2g	619	591	0.00	1.27	0.75	0.86
17	B_2g	359	343	0.00	2.30	0.75	0.86
18	B_2u	3240	3094	0.02	0.00	0.15	0.26
19	B_2u	1467	1401	1.05	0.00	0.00	0.00
20	B_2u	1322	1262	0.11	0.00	0.00	0.00
21	B_2u	1123	1072	13.77	0.00	0.00	0.00
22	B_2u	358	342	4.82	0.00	0.00	0.00
23	B_3g	3228	3083	0.00	112.09	0.75	0.86
24	B_3g	1682	1606	0.00	9.29	0.75	0.86
25	B_3g	1318	1258	0.00	1.22	0.75	0.86
26	B_3g	657	628	0.00	7.53	0.75	0.86
27	B_3g	461	441	0.00	0.07	0.75	0.86
28	B_3u	856	817	85.77	0.00	0.00	0.00
29	B_3u	522	499	18.98	0.00	0.00	0.00
30	B_3u	160	153	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.209	0.694
C4	-1.209	0.694
C5	-1.209	-0.694
C6	1.209	-0.694
F7	0.000	2.706
F8	0.000	-2.706
H9	2.134	1.254
H10	-2.134	1.254
H11	-2.134	-1.254
H12	2.134	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7248	1.3817	1.3817	2.3851	2.3851	1.3433	4.0682	2.1368	2.1368	3.3765	3.3765
C2	2.7248		2.3851	2.3851	1.3817	1.3817	4.0682	1.3433	3.3765	3.3765	2.1368	2.1368
C3	1.3817	2.3851		2.4181	2.7876	1.3870	2.3475	3.6079	1.0816	3.3898	3.8691	2.1562
C4	1.3817	2.3851	2.4181		1.3870	2.7876	2.3475	3.6079	3.3898	1.0816	2.1562	3.8691
C5	2.3851	1.3817	2.7876	1.3870		2.4181	3.6079	2.3475	3.8691	2.1562	1.0816	3.3898
C6	2.3851	1.3817	1.3870	2.7876	2.4181		3.6079	2.3475	2.1562	3.8691	3.3898	1.0816
F7	1.3433	4.0682	2.3475	2.3475	3.6079	3.6079		5.4115	2.5809	2.5809	4.4984	4.4984
F8	4.0682	1.3433	3.6079	3.6079	2.3475	2.3475	5.4115		4.4984	4.4984	2.5809	2.5809
H9	2.1368	3.3765	1.0816	3.3898	3.8691	2.1562	2.5809	4.4984		4.2681	4.9506	2.5084
H10	2.1368	3.3765	3.3898	1.0816	2.1562	3.8691	2.5809	4.4984	4.2681		2.5084	4.9506
H11	3.3765	2.1368	3.8691	2.1562	1.0816	3.3898	4.4984	2.5809	4.9506	2.5084		4.2681
H12	3.3765	2.1368	2.1562	3.8691	3.3898	1.0816	4.4984	2.5809	2.5084	4.9506	4.2681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.954	C1	C3	H9	119.825
C1	C4	C5	118.954	C1	C4	H10	119.825
C2	C5	C4	118.954	C2	C5	H11	119.825
C2	C6	C3	118.954	C2	C6	H12	119.825
C3	C1	C4	122.093	C3	C1	F7	118.954
C3	C6	H12	121.222	C4	C1	F7	118.954
C4	C5	H11	121.222	C5	C2	C6	122.093
C5	C2	F8	118.954	C5	C4	H10	121.222
C6	C2	F8	118.954	C6	C3	H9	121.222

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

using model chemistry: wB97X-D/TZVP

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	0.234
2	C	0.234
3	C	-0.179
4	C	-0.179
5	C	-0.179
6	C	-0.179
7	F	-0.193
8	F	-0.193
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158

<r²>	253.328
(<r²>)^1/2	15.916

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

using model chemistry: wB97X-D/TZVP

States and conformations

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