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	hartrees
Energy at 0K	-430.352263
Energy at 298.15K
HF Energy	-430.352263
Nuclear repulsion energy	339.527372

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	3145	3117	0.00	305.54	0.17	0.30
2	A_g	1609	1595	0.00	6.39	0.62	0.77
3	A_g	1247	1236	0.00	19.21	0.12	0.21
4	A_g	1120	1110	0.00	6.93	0.66	0.79
5	A_g	846	839	0.00	33.53	0.09	0.17
6	A_g	442	438	0.00	5.07	0.45	0.62
7	A_u	911	902	0.00	0.00	0.00	0.00
8	A_u	419	415	0.00	0.00	0.00	0.00
9	B_1g	773	766	0.00	1.07	0.75	0.86
10	B_1u	3131	3102	6.19	0.00	0.00	0.00
11	B_1u	1492	1478	241.27	0.00	0.00	0.00
12	B_1u	1191	1180	166.49	0.00	0.00	0.00
13	B_1u	992	983	2.07	0.00	0.00	0.00
14	B_1u	726	720	58.60	0.00	0.00	0.00
15	B_2g	886	878	0.00	0.90	0.75	0.86
16	B_2g	676	669	0.00	0.29	0.75	0.86
17	B_2g	367	363	0.00	3.62	0.75	0.86
18	B_2u	3144	3116	0.79	0.00	0.00	0.00
19	B_2u	1403	1391	0.88	0.00	0.00	0.00
20	B_2u	1349	1336	0.02	0.00	0.00	0.00
21	B_2u	1071	1061	15.14	0.00	0.00	0.00
22	B_2u	337	334	3.65	0.00	0.00	0.00
23	B_3g	3133	3105	0.00	138.91	0.75	0.86
24	B_3g	1607	1592	0.00	6.18	0.75	0.86
25	B_3g	1247	1236	0.00	2.23	0.75	0.86
26	B_3g	625	619	0.00	7.90	0.75	0.86
27	B_3g	431	427	0.00	0.16	0.75	0.86
28	B_3u	813	806	79.58	0.00	0.00	0.00
29	B_3u	499	494	18.56	0.00	0.00	0.00
30	B_3u	154	152	1.18	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.376
C2	0.000	-1.376
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.733
F8	0.000	-2.733
H9	2.151	1.267
H10	-2.151	1.267
H11	-2.151	-1.267
H12	2.151	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7512	1.3945	1.3945	2.4067	2.4067	1.3578	4.1090	2.1536	2.1536	3.4073	3.4073
C2	2.7512		2.4067	2.4067	1.3945	1.3945	4.1090	1.3578	3.4073	3.4073	2.1536	2.1536
C3	1.3945	2.4067		2.4389	2.8114	1.3985	2.3717	3.6428	1.0908	3.4178	3.9019	2.1757
C4	1.3945	2.4067	2.4389		1.3985	2.8114	2.3717	3.6428	3.4178	1.0908	2.1757	3.9019
C5	2.4067	1.3945	2.8114	1.3985		2.4389	3.6428	2.3717	3.9019	2.1757	1.0908	3.4178
C6	2.4067	1.3945	1.3985	2.8114	2.4389		3.6428	2.3717	2.1757	3.9019	3.4178	1.0908
F7	1.3578	4.1090	2.3717	2.3717	3.6428	3.6428		5.4668	2.6032	2.6032	4.5419	4.5419
F8	4.1090	1.3578	3.6428	3.6428	2.3717	2.3717	5.4668		4.5419	4.5419	2.6032	2.6032
H9	2.1536	3.4073	1.0908	3.4178	3.9019	2.1757	2.6032	4.5419		4.3018	4.9926	2.5339
H10	2.1536	3.4073	3.4178	1.0908	2.1757	3.9019	2.6032	4.5419	4.3018		2.5339	4.9926
H11	3.4073	2.1536	3.9019	2.1757	1.0908	3.4178	4.5419	2.6032	4.9926	2.5339		4.3018
H12	3.4073	2.1536	2.1757	3.9019	3.4178	1.0908	4.5419	2.6032	2.5339	4.9926	4.3018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.015	C1	C3	H9	119.623
C1	C4	C5	119.015	C1	C4	H10	119.623
C2	C5	C4	119.015	C2	C5	H11	119.623
C2	C6	C3	119.015	C2	C6	H12	119.623
C3	C1	C4	121.970	C3	C1	F7	119.015
C3	C6	H12	121.362	C4	C1	F7	119.015
C4	C5	H11	121.362	C5	C2	C6	121.970
C5	C2	F8	119.015	C5	C4	H10	121.362
C6	C2	F8	119.015	C6	C3	H9	121.362

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

using model chemistry: PBEPBE/6-311G**

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	0.214
2	C	0.214
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	F	-0.201
8	F	-0.201
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	257.403
(<r²>)^1/2	16.044

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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