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	hartrees
Energy at 0K	-430.314583
Energy at 298.15K
HF Energy	-430.314583
Nuclear repulsion energy	341.188387

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	3242	3118	0.00	302.93	0.13	0.23
2	A_g	1680	1615	0.00	4.66	0.75	0.86
3	A_g	1294	1244	0.00	33.92	0.06	0.12
4	A_g	1149	1105	0.00	8.11	0.60	0.75
5	A_g	873	840	0.00	40.09	0.05	0.09
6	A_g	453	436	0.00	5.31	0.32	0.48
7	A_u	958	921	0.00	0.00	0.00	0.00
8	A_u	433	417	0.00	0.00	0.00	0.00
9	B_1g	811	780	0.00	0.38	0.75	0.86
10	B_1u	3227	3103	3.61	0.00	0.00	0.00
11	B_1u	1544	1485	274.88	0.00	0.00	0.00
12	B_1u	1223	1176	177.36	0.00	0.00	0.00
13	B_1u	1020	981	6.87	0.00	0.00	0.00
14	B_1u	746	718	61.60	0.00	0.00	0.00
15	B_2g	939	903	0.00	0.00	0.75	0.86
16	B_2g	714	686	0.00	0.87	0.75	0.86
17	B_2g	376	362	0.00	2.94	0.75	0.86
18	B_2u	3242	3117	0.00	0.00	0.00	0.00
19	B_2u	1451	1395	0.62	0.00	0.00	0.00
20	B_2u	1384	1331	0.00	0.00	0.00	0.00
21	B_2u	1098	1056	11.14	0.00	0.00	0.00
22	B_2u	348	334	4.42	0.00	0.00	0.00
23	B_3g	3230	3106	0.00	119.02	0.75	0.86
24	B_3g	1686	1621	0.00	8.89	0.75	0.86
25	B_3g	1281	1232	0.00	1.41	0.75	0.86
26	B_3g	642	617	0.00	5.28	0.75	0.86
27	B_3g	442	425	0.00	0.04	0.75	0.86
28	B_3u	855	822	78.28	0.00	0.00	0.00
29	B_3u	514	494	20.51	0.00	0.00	0.00
30	B_3u	159	153	1.61	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.716
F8	0.000	-2.716
H9	2.146	1.263
H10	-2.146	1.263
H11	-2.146	-1.263
H12	2.146	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7317	1.3875	1.3875	2.3943	2.3943	1.3502	4.0819	2.1487	2.1487	3.3934	3.3934
C2	2.7317		2.3943	2.3943	1.3875	1.3875	4.0819	1.3502	3.3934	3.3934	2.1487	2.1487
C3	1.3875	2.3943		2.4312	2.8025	1.3939	2.3568	3.6230	1.0891	3.4091	3.8913	2.1694
C4	1.3875	2.3943	2.4312		1.3939	2.8025	2.3568	3.6230	3.4091	1.0891	2.1694	3.8913
C5	2.3943	1.3875	2.8025	1.3939		2.4312	3.6230	2.3568	3.8913	2.1694	1.0891	3.4091
C6	2.3943	1.3875	1.3939	2.8025	2.4312		3.6230	2.3568	2.1694	3.8913	3.4091	1.0891
F7	1.3502	4.0819	2.3568	2.3568	3.6230	3.6230		5.4321	2.5920	2.5920	4.5207	4.5207
F8	4.0819	1.3502	3.6230	3.6230	2.3568	2.3568	5.4321		4.5207	4.5207	2.5920	2.5920
H9	2.1487	3.3934	1.0891	3.4091	3.8913	2.1694	2.5920	4.5207		4.2924	4.9802	2.5254
H10	2.1487	3.3934	3.4091	1.0891	2.1694	3.8913	2.5920	4.5207	4.2924		2.5254	4.9802
H11	3.3934	2.1487	3.8913	2.1694	1.0891	3.4091	4.5207	2.5920	4.9802	2.5254		4.2924
H12	3.3934	2.1487	2.1694	3.8913	3.4091	1.0891	4.5207	2.5920	2.5254	4.9802	4.2924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.822	C1	C3	H9	119.882
C1	C4	C5	118.822	C1	C4	H10	119.882
C2	C5	C4	118.822	C2	C5	H11	119.882
C2	C6	C3	118.822	C2	C6	H12	119.882
C3	C1	C4	122.356	C3	C1	F7	118.822
C3	C6	H12	121.296	C4	C1	F7	118.822
C4	C5	H11	121.296	C5	C2	C6	122.356
C5	C2	F8	118.822	C5	C4	H10	121.296
C6	C2	F8	118.822	C6	C3	H9	121.296

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

using model chemistry: PBE1PBE/aug-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	0.399
2	C	0.399
3	C	0.638
4	C	0.638
5	C	0.638
6	C	0.638
7	F	-0.620
8	F	-0.620
9	H	-0.528
10	H	-0.528
11	H	-0.528
12	H	-0.528

<r²>	255.293
(<r²>)^1/2	15.978

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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