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	hartrees
Energy at 0K	-427.915717
Energy at 298.15K
HF Energy	-427.915717
Nuclear repulsion energy	340.267590

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	3270	3139	0.00	228.36	0.16	0.27
2	A_g	1697	1628	0.00	7.37	0.67	0.80
3	A_g	1353	1298	0.00	13.55	0.21	0.34
4	A_g	1208	1160	0.00	6.67	0.68	0.81
5	A_g	886	850	0.00	30.83	0.11	0.20
6	A_g	472	453	0.00	4.89	0.43	0.61
7	A_u	1040	998	0.00	0.00	0.00	0.00
8	A_u	463	444	0.00	0.00	0.00	0.00
9	B_1g	872	837	0.00	5.28	0.75	0.86
10	B_1u	3253	3123	2.43	0.00	0.00	0.00
11	B_1u	1599	1535	214.36	0.00	0.00	0.00
12	B_1u	1304	1252	76.27	0.00	0.00	0.00
13	B_1u	1054	1012	1.29	0.00	0.00	0.00
14	B_1u	773	742	34.36	0.00	0.00	0.00
15	B_2g	1037	995	0.00	2.15	0.75	0.86
16	B_2g	777	746	0.00	0.06	0.75	0.86
17	B_2g	408	391	0.00	3.90	0.75	0.86
18	B_2u	3268	3136	0.04	0.00	0.00	0.00
19	B_2u	1465	1406	0.05	0.00	0.00	0.00
20	B_2u	1356	1302	0.36	0.00	0.00	0.00
21	B_2u	1142	1096	15.14	0.00	0.00	0.00
22	B_2u	335	322	4.22	0.00	0.00	0.00
23	B_3g	3255	3124	0.00	107.83	0.75	0.86
24	B_3g	1650	1584	0.00	7.65	0.75	0.86
25	B_3g	1347	1293	0.00	1.44	0.75	0.86
26	B_3g	673	646	0.00	7.30	0.75	0.86
27	B_3g	440	422	0.00	0.37	0.75	0.86
28	B_3u	911	875	137.37	0.00	0.00	0.00
29	B_3u	550	527	20.85	0.00	0.00	0.00
30	B_3u	167	160	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.206	0.695
C4	-1.206	0.695
C5	-1.206	-0.695
C6	1.206	-0.695
F7	0.000	2.744
F8	0.000	-2.744
H9	2.133	1.252
H10	-2.133	1.252
H11	-2.133	-1.252
H12	2.133	-1.252

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7610	1.3873	1.3873	2.4002	2.4002	1.3634	4.1244	2.1372	2.1372	3.3886	3.3886
C2	2.7610		2.4002	2.4002	1.3873	1.3873	4.1244	1.3634	3.3886	3.3886	2.1372	2.1372
C3	1.3873	2.4002		2.4119	2.7836	1.3896	2.3777	3.6440	1.0820	3.3855	3.8655	2.1566
C4	1.3873	2.4002	2.4119		1.3896	2.7836	2.3777	3.6440	3.3855	1.0820	2.1566	3.8655
C5	2.4002	1.3873	2.7836	1.3896		2.4119	3.6440	2.3777	3.8655	2.1566	1.0820	3.3855
C6	2.4002	1.3873	1.3896	2.7836	2.4119		3.6440	2.3777	2.1566	3.8655	3.3855	1.0820
F7	1.3634	4.1244	2.3777	2.3777	3.6440	3.6440		5.4878	2.6031	2.6031	4.5300	4.5300
F8	4.1244	1.3634	3.6440	3.6440	2.3777	2.3777	5.4878		4.5300	4.5300	2.6031	2.6031
H9	2.1372	3.3886	1.0820	3.3855	3.8655	2.1566	2.6031	4.5300		4.2666	4.9474	2.5046
H10	2.1372	3.3886	3.3855	1.0820	2.1566	3.8655	2.6031	4.5300	4.2666		2.5046	4.9474
H11	3.3886	2.1372	3.8655	2.1566	1.0820	3.3855	4.5300	2.6031	4.9474	2.5046		4.2666
H12	3.3886	2.1372	2.1566	3.8655	3.3855	1.0820	4.5300	2.6031	2.5046	4.9474	4.2666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.623	C1	C3	H9	119.365
C1	C4	C5	119.623	C1	C4	H10	119.365
C2	C5	C4	119.623	C2	C5	H11	119.365
C2	C6	C3	119.623	C2	C6	H12	119.365
C3	C1	C4	120.755	C3	C1	F7	119.623
C3	C6	H12	121.013	C4	C1	F7	119.623
C4	C5	H11	121.013	C5	C2	C6	120.755
C5	C2	F8	119.623	C5	C4	H10	121.013
C6	C2	F8	119.623	C6	C3	H9	121.013

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

using model chemistry: PBE1PBE/3-21G*

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	0.298
2	C	0.298
3	C	-0.256
4	C	-0.256
5	C	-0.256
6	C	-0.256
7	F	-0.300
8	F	-0.300
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	257.117
(<r²>)^1/2	16.035

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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