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	hartrees
Energy at 0K	-430.450244
Energy at 298.15K
HF Energy	-430.450244
Nuclear repulsion energy	342.653498

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	3234	3105	0.00	286.32	0.15	0.26
2	A_g	1678	1611	0.00	5.69	0.69	0.82
3	A_g	1298	1246	0.00	24.92	0.06	0.12
4	A_g	1166	1119	0.00	6.79	0.61	0.76
5	A_g	879	844	0.00	36.01	0.06	0.12
6	A_g	461	442	0.00	5.40	0.44	0.61
7	A_u	931	894	0.00	0.00	0.00	0.00
8	A_u	424	407	0.00	0.00	0.00	0.00
9	B_1g	806	774	0.00	0.03	0.75	0.86
10	B_1u	3220	3092	3.20	0.00	0.00	0.00
11	B_1u	1557	1495	279.67	0.00	0.00	0.00
12	B_1u	1244	1194	188.19	0.00	0.00	0.00
13	B_1u	1033	992	3.17	0.00	0.00	0.00
14	B_1u	758	727	63.77	0.00	0.00	0.00
15	B_2g	874	839	0.00	0.17	0.75	0.86
16	B_2g	580	556	0.00	1.83	0.75	0.86
17	B_2g	345	331	0.00	1.89	0.75	0.86
18	B_2u	3233	3104	0.01	0.00	0.00	0.00
19	B_2u	1459	1401	0.96	0.00	0.00	0.00
20	B_2u	1359	1304	0.04	0.00	0.00	0.00
21	B_2u	1113	1069	13.37	0.00	0.00	0.00
22	B_2u	354	340	4.66	0.00	0.00	0.00
23	B_3g	3223	3094	0.00	114.79	0.75	0.86
24	B_3g	1674	1607	0.00	8.88	0.75	0.86
25	B_3g	1306	1254	0.00	1.31	0.75	0.86
26	B_3g	651	625	0.00	7.65	0.75	0.86
27	B_3g	454	436	0.00	0.06	0.75	0.86
28	B_3u	844	810	84.53	0.00	0.00	0.00
29	B_3u	517	496	18.87	0.00	0.00	0.00
30	B_3u	159	152	1.65	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
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	2.135	1.256
H10	-2.135	1.256
H11	-2.135	-1.256
H12	2.135	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7257	1.3820	1.3820	2.3858	2.3858	1.3434	4.0691	2.1373	2.1373	3.3785	3.3785
C2	2.7257		2.3858	2.3858	1.3820	1.3820	4.0691	1.3434	3.3785	3.3785	2.1373	2.1373
C3	1.3820	2.3858		2.4185	2.7882	1.3875	2.3479	3.6086	1.0827	3.3908	3.8707	2.1581
C4	1.3820	2.3858	2.4185		1.3875	2.7882	2.3479	3.6086	3.3908	1.0827	2.1581	3.8707
C5	2.3858	1.3820	2.7882	1.3875		2.4185	3.6086	2.3479	3.8707	2.1581	1.0827	3.3908
C6	2.3858	1.3820	1.3875	2.7882	2.4185		3.6086	2.3479	2.1581	3.8707	3.3908	1.0827
F7	1.3434	4.0691	2.3479	2.3479	3.6086	3.6086		5.4124	2.5807	2.5807	4.5005	4.5005
F8	4.0691	1.3434	3.6086	3.6086	2.3479	2.3479	5.4124		4.5005	4.5005	2.5807	2.5807
H9	2.1373	3.3785	1.0827	3.3908	3.8707	2.1581	2.5807	4.5005		4.2691	4.9532	2.5118
H10	2.1373	3.3785	3.3908	1.0827	2.1581	3.8707	2.5807	4.5005	4.2691		2.5118	4.9532
H11	3.3785	2.1373	3.8707	2.1581	1.0827	3.3908	4.5005	2.5807	4.9532	2.5118		4.2691
H12	3.3785	2.1373	2.1581	3.8707	3.3908	1.0827	4.5005	2.5807	2.5118	4.9532	4.2691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.957	C1	C3	H9	119.763
C1	C4	C5	118.957	C1	C4	H10	119.763
C2	C5	C4	118.957	C2	C5	H11	119.763
C2	C6	C3	118.957	C2	C6	H12	119.763
C3	C1	C4	122.085	C3	C1	F7	118.957
C3	C6	H12	121.280	C4	C1	F7	118.957
C4	C5	H11	121.280	C5	C2	C6	122.085
C5	C2	F8	118.957	C5	C4	H10	121.280
C6	C2	F8	118.957	C6	C3	H9	121.280

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

using model chemistry: HSEh1PBE/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	0.222
2	C	0.222
3	C	-0.170
4	C	-0.170
5	C	-0.170
6	C	-0.170
7	F	-0.180
8	F	-0.180
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

<r²>	253.473
(<r²>)^1/2	15.921

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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