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	hartrees
Energy at 0K	-430.403851
Energy at 298.15K
HF Energy	-430.403851
Nuclear repulsion energy	340.025130

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	3140	3119	0.00	321.57	0.13	0.22
2	A_g	1598	1587	0.00	5.36	0.75	0.86
3	A_g	1235	1227	0.00	30.35	0.07	0.13
4	A_g	1121	1114	0.00	8.56	0.55	0.71
5	A_g	845	839	0.00	41.26	0.05	0.09
6	A_g	441	439	0.00	5.89	0.29	0.45
7	A_u	924	918	0.00	0.00	0.00	0.00
8	A_u	422	419	0.00	0.00	0.00	0.00
9	B_1g	780	775	0.00	0.25	0.75	0.86
10	B_1u	3125	3105	4.93	0.00	0.00	0.00
11	B_1u	1487	1478	242.11	0.00	0.00	0.00
12	B_1u	1183	1175	199.58	0.00	0.00	0.00
13	B_1u	997	990	1.87	0.00	0.00	0.00
14	B_1u	727	723	65.07	0.00	0.00	0.00
15	B_2g	913	907	0.00	0.00	0.75	0.86
16	B_2g	694	690	0.00	0.96	0.75	0.86
17	B_2g	362	360	0.00	3.03	0.75	0.86
18	B_2u	3139	3118	0.20	0.00	0.00	0.00
19	B_2u	1403	1393	0.68	0.00	0.00	0.00
20	B_2u	1344	1335	0.08	0.00	0.00	0.00
21	B_2u	1072	1065	11.28	0.00	0.00	0.00
22	B_2u	338	336	3.59	0.00	0.00	0.00
23	B_3g	3128	3107	0.00	126.06	0.75	0.86
24	B_3g	1605	1595	0.00	6.79	0.75	0.86
25	B_3g	1255	1247	0.00	1.72	0.75	0.86
26	B_3g	623	619	0.00	5.19	0.75	0.86
27	B_3g	432	429	0.00	0.05	0.75	0.86
28	B_3u	823	817	70.06	0.00	0.00	0.00
29	B_3u	499	496	19.84	0.00	0.00	0.00
30	B_3u	152	151	1.39	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.218	0.698
C4	-1.218	0.698
C5	-1.218	-0.698
C6	1.218	-0.698
F7	0.000	2.729
F8	0.000	-2.729
H9	2.149	1.264
H10	-2.149	1.264
H11	-2.149	-1.264
H12	2.149	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7397	1.3911	1.3911	2.4003	2.4003	1.3592	4.0990	2.1517	2.1517	3.3992	3.3992
C2	2.7397		2.4003	2.4003	1.3911	1.3911	4.0990	1.3592	3.3992	3.3992	2.1517	2.1517
C3	1.3911	2.4003		2.4365	2.8083	1.3965	2.3682	3.6374	1.0891	3.4145	3.8972	2.1716
C4	1.3911	2.4003	2.4365		1.3965	2.8083	2.3682	3.6374	3.4145	1.0891	2.1716	3.8972
C5	2.4003	1.3911	2.8083	1.3965		2.4365	3.6374	2.3682	3.8972	2.1716	1.0891	3.4145
C6	2.4003	1.3911	1.3965	2.8083	2.4365		3.6374	2.3682	2.1716	3.8972	3.4145	1.0891
F7	1.3592	4.0990	2.3682	2.3682	3.6374	3.6374		5.4582	2.6011	2.6011	4.5345	4.5345
F8	4.0990	1.3592	3.6374	3.6374	2.3682	2.3682	5.4582		4.5345	4.5345	2.6011	2.6011
H9	2.1517	3.3992	1.0891	3.4145	3.8972	2.1716	2.6011	4.5345		4.2981	4.9862	2.5275
H10	2.1517	3.3992	3.4145	1.0891	2.1716	3.8972	2.6011	4.5345	4.2981		2.5275	4.9862
H11	3.3992	2.1517	3.8972	2.1716	1.0891	3.4145	4.5345	2.6011	4.9862	2.5275		4.2981
H12	3.3992	2.1517	2.1716	3.8972	3.4145	1.0891	4.5345	2.6011	2.5275	4.9862	4.2981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.868	C1	C3	H9	119.851
C1	C4	C5	118.868	C1	C4	H10	119.851
C2	C5	C4	118.868	C2	C5	H11	119.851
C2	C6	C3	118.868	C2	C6	H12	119.851
C3	C1	C4	122.264	C3	C1	F7	118.868
C3	C6	H12	121.281	C4	C1	F7	118.868
C4	C5	H11	121.281	C5	C2	C6	122.264
C5	C2	F8	118.868	C5	C4	H10	121.281
C6	C2	F8	118.868	C6	C3	H9	121.281

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

using model chemistry: PBEPBE/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	0.490
2	C	0.490
3	C	-0.540
4	C	-0.540
5	C	-0.540
6	C	-0.540
7	F	-0.425
8	F	-0.425
9	H	0.508
10	H	0.508
11	H	0.508
12	H	0.508

<r²>	257.071
(<r²>)^1/2	16.033

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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