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	hartrees
Energy at 0K	-430.324047
Energy at 298.15K
HF Energy	-430.324047
Nuclear repulsion energy	341.455660

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	3246	3123	0.00	292.59	0.16	0.27
2	A_g	1699	1634	0.00	5.97	0.64	0.78
3	A_g	1319	1269	0.00	19.43	0.13	0.23
4	A_g	1144	1101	0.00	7.87	0.69	0.82
5	A_g	882	849	0.00	32.02	0.09	0.17
6	A_g	456	438	0.00	4.40	0.47	0.64
7	A_u	969	932	0.00	0.00	0.00	0.00
8	A_u	437	420	0.00	0.00	0.00	0.00
9	B_1g	821	790	0.00	3.02	0.75	0.86
10	B_1u	3231	3108	4.58	0.00	0.00	0.00
11	B_1u	1563	1504	277.70	0.00	0.00	0.00
12	B_1u	1250	1202	148.52	0.00	0.00	0.00
13	B_1u	1024	985	3.10	0.00	0.00	0.00
14	B_1u	754	726	56.65	0.00	0.00	0.00
15	B_2g	952	915	0.00	1.78	0.75	0.86
16	B_2g	726	699	0.00	0.12	0.75	0.86
17	B_2g	388	373	0.00	4.16	0.75	0.86
18	B_2u	3246	3122	0.07	0.00	0.00	0.00
19	B_2u	1459	1404	1.05	0.00	0.00	0.00
20	B_2u	1389	1336	0.49	0.00	0.00	0.00
21	B_2u	1093	1052	15.22	0.00	0.00	0.00
22	B_2u	349	336	3.83	0.00	0.00	0.00
23	B_3g	3234	3111	0.00	132.24	0.75	0.86
24	B_3g	1688	1623	0.00	7.61	0.75	0.86
25	B_3g	1279	1230	0.00	2.34	0.75	0.86
26	B_3g	645	621	0.00	7.73	0.75	0.86
27	B_3g	444	427	0.00	0.09	0.75	0.86
28	B_3u	865	832	73.50	0.00	0.00	0.00
29	B_3u	530	509	14.78	0.00	0.00	0.00
30	B_3u	162	156	1.38	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.715
F8	0.000	-2.715
H9	2.144	1.264
H10	-2.144	1.264
H11	-2.144	-1.264
H12	2.144	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7441	1.3884	1.3884	2.3978	2.3978	1.3426	4.0867	2.1467	2.1467	3.3978	3.3978
C2	2.7441		2.3978	2.3978	1.3884	1.3884	4.0867	1.3426	3.3978	3.3978	2.1467	2.1467
C3	1.3884	2.3978		2.4258	2.7972	1.3928	2.3547	3.6203	1.0904	3.4045	3.8873	2.1702
C4	1.3884	2.3978	2.4258		1.3928	2.7972	2.3547	3.6203	3.4045	1.0904	2.1702	3.8873
C5	2.3978	1.3884	2.7972	1.3928		2.4258	3.6203	2.3547	3.8873	2.1702	1.0904	3.4045
C6	2.3978	1.3884	1.3928	2.7972	2.4258		3.6203	2.3547	2.1702	3.8873	3.4045	1.0904
F7	1.3426	4.0867	2.3547	2.3547	3.6203	3.6203		5.4293	2.5887	2.5887	4.5195	4.5195
F8	4.0867	1.3426	3.6203	3.6203	2.3547	2.3547	5.4293		4.5195	4.5195	2.5887	2.5887
H9	2.1467	3.3978	1.0904	3.4045	3.8873	2.1702	2.5887	4.5195		4.2879	4.9775	2.5278
H10	2.1467	3.3978	3.4045	1.0904	2.1702	3.8873	2.5887	4.5195	4.2879		2.5278	4.9775
H11	3.3978	2.1467	3.8873	2.1702	1.0904	3.4045	4.5195	2.5887	4.9775	2.5278		4.2879
H12	3.3978	2.1467	2.1702	3.8873	3.4045	1.0904	4.5195	2.5887	2.5278	4.9775	4.2879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.121	C1	C3	H9	119.515
C1	C4	C5	119.121	C1	C4	H10	119.515
C2	C5	C4	119.121	C2	C5	H11	119.515
C2	C6	C3	119.121	C2	C6	H12	119.515
C3	C1	C4	121.759	C3	C1	F7	119.121
C3	C6	H12	121.364	C4	C1	F7	119.121
C4	C5	H11	121.364	C5	C2	C6	121.759
C5	C2	F8	119.121	C5	C4	H10	121.364
C6	C2	F8	119.121	C6	C3	H9	121.364

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.145
2	C	0.145
3	C	-0.015
4	C	-0.015
5	C	-0.015
6	C	-0.015
7	F	-0.171
8	F	-0.171
9	H	0.028
10	H	0.028
11	H	0.028
12	H	0.028

<r²>	254.566
(<r²>)^1/2	15.955

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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