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	hartrees
Energy at 0K	-430.456463
Energy at 298.15K
HF Energy	-430.456463
Nuclear repulsion energy	342.929682

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	3228	3105	0.00	294.07	0.13	0.22
2	A_g	1674	1610	0.00	5.08	0.75	0.85
3	A_g	1298	1248	0.00	32.18	0.06	0.12
4	A_g	1158	1114	0.00	7.67	0.60	0.75
5	A_g	878	844	0.00	40.49	0.05	0.09
6	A_g	458	440	0.00	5.29	0.30	0.46
7	A_u	970	933	0.00	0.00	0.00	0.00
8	A_u	437	421	0.00	0.00	0.00	0.00
9	B_1g	820	789	0.00	0.44	0.75	0.86
10	B_1u	3213	3090	4.05	0.00	0.00	0.00
11	B_1u	1554	1495	273.87	0.00	0.00	0.00
12	B_1u	1242	1195	191.55	0.00	0.00	0.00
13	B_1u	1031	992	2.25	0.00	0.00	0.00
14	B_1u	757	729	62.54	0.00	0.00	0.00
15	B_2g	958	921	0.00	0.00	0.75	0.86
16	B_2g	720	693	0.00	1.05	0.75	0.86
17	B_2g	379	365	0.00	3.09	0.75	0.86
18	B_2u	3227	3104	0.03	0.00	0.00	0.00
19	B_2u	1456	1401	0.56	0.00	0.00	0.00
20	B_2u	1359	1307	0.00	0.00	0.00	0.00
21	B_2u	1106	1063	11.36	0.00	0.00	0.00
22	B_2u	352	339	4.13	0.00	0.00	0.00
23	B_3g	3216	3093	0.00	115.14	0.75	0.86
24	B_3g	1674	1610	0.00	8.70	0.75	0.86
25	B_3g	1301	1251	0.00	1.40	0.75	0.86
26	B_3g	647	623	0.00	5.03	0.75	0.86
27	B_3g	449	432	0.00	0.03	0.75	0.86
28	B_3u	865	832	75.41	0.00	0.00	0.00
29	B_3u	524	504	20.48	0.00	0.00	0.00
30	B_3u	160	154	1.52	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.209	0.693
C4	-1.209	0.693
C5	-1.209	-0.693
C6	1.209	-0.693
F7	0.000	2.704
F8	0.000	-2.704
H9	2.133	1.255
H10	-2.133	1.255
H11	-2.133	-1.255
H12	2.133	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7236	1.3811	1.3811	2.3842	2.3842	1.3419	4.0654	2.1354	2.1354	3.3760	3.3760
C2	2.7236		2.3842	2.3842	1.3811	1.3811	4.0654	1.3419	3.3760	3.3760	2.1354	2.1354
C3	1.3811	2.3842		2.4172	2.7867	1.3867	2.3456	3.6056	1.0815	3.3882	3.8680	2.1566
C4	1.3811	2.3842	2.4172		1.3867	2.7867	2.3456	3.6056	3.3882	1.0815	2.1566	3.8680
C5	2.3842	1.3811	2.7867	1.3867		2.4172	3.6056	2.3456	3.8680	2.1566	1.0815	3.3882
C6	2.3842	1.3811	1.3867	2.7867	2.4172		3.6056	2.3456	2.1566	3.8680	3.3882	1.0815
F7	1.3419	4.0654	2.3456	2.3456	3.6056	3.6056		5.4073	2.5781	2.5781	4.4968	4.4968
F8	4.0654	1.3419	3.6056	3.6056	2.3456	2.3456	5.4073		4.4968	4.4968	2.5781	2.5781
H9	2.1354	3.3760	1.0815	3.3882	3.8680	2.1566	2.5781	4.4968		4.2655	4.9494	2.5104
H10	2.1354	3.3760	3.3882	1.0815	2.1566	3.8680	2.5781	4.4968	4.2655		2.5104	4.9494
H11	3.3760	2.1354	3.8680	2.1566	1.0815	3.3882	4.4968	2.5781	4.9494	2.5104		4.2655
H12	3.3760	2.1354	2.1566	3.8680	3.3882	1.0815	4.4968	2.5781	2.5104	4.9494	4.2655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.945	C1	C3	H9	119.759
C1	C4	C5	118.945	C1	C4	H10	119.759
C2	C5	C4	118.945	C2	C5	H11	119.759
C2	C6	C3	118.945	C2	C6	H12	119.759
C3	C1	C4	122.110	C3	C1	F7	118.945
C3	C6	H12	121.296	C4	C1	F7	118.945
C4	C5	H11	121.296	C5	C2	C6	122.110
C5	C2	F8	118.945	C5	C4	H10	121.296
C6	C2	F8	118.945	C6	C3	H9	121.296

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.572
2	C	0.572
3	C	-0.571
4	C	-0.571
5	C	-0.571
6	C	-0.571
7	F	-0.446
8	F	-0.446
9	H	0.508
10	H	0.508
11	H	0.508
12	H	0.508

<r²>	253.014
(<r²>)^1/2	15.906

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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