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	hartrees
Energy at 0K	-84.566287
Energy at 298.15K
HF Energy	-84.566287
Nuclear repulsion energy	170.792663

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	3139	0.00	253.64	0.26	0.41
2	A_g	1641	1589	0.00	6.48	0.70	0.82
3	A_g	1224	1185	0.00	15.54	0.12	0.21
4	A_g	1167	1130	0.00	8.37	0.53	0.69
5	A_g	835	808	0.00	42.55	0.13	0.22
6	A_g	435	421	0.00	8.18	0.51	0.68
7	A_u	998	966	0.00	0.00	0.00	0.00
8	A_u	429	415	0.00	0.00	0.00	0.00
9	B_1g	849	822	0.00	8.06	0.75	0.86
10	B_1u	3214	3112	4.68	0.00	0.00	0.00
11	B_1u	1518	1470	190.51	0.00	0.00	0.00
12	B_1u	1177	1140	137.97	0.00	0.00	0.00
13	B_1u	1019	987	15.59	0.00	0.00	0.00
14	B_1u	703	681	53.87	0.00	0.00	0.00
15	B_2g	970	939	0.00	5.65	0.75	0.86
16	B_2g	680	658	0.00	0.13	0.75	0.86
17	B_2g	363	351	0.00	4.70	0.75	0.86
18	B_2u	3240	3137	3.39	0.00	0.00	0.00
19	B_2u	1431	1386	0.03	0.00	0.00	0.00
20	B_2u	1383	1339	0.35	0.00	0.00	0.00
21	B_2u	1108	1073	13.04	0.00	0.00	0.00
22	B_2u	323	313	7.83	0.00	0.00	0.00
23	B_3g	3217	3115	0.00	90.71	0.75	0.86
24	B_3g	1657	1605	0.00	14.42	0.75	0.86
25	B_3g	1309	1268	0.00	0.47	0.75	0.86
26	B_3g	628	608	0.00	11.89	0.75	0.86
27	B_3g	420	407	0.00	0.24	0.75	0.86
28	B_3u	869	842	125.06	0.00	0.00	0.00
29	B_3u	510	494	20.51	0.00	0.00	0.00
30	B_3u	157	152	3.96	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.248	0.712
C4	-1.248	0.712
C5	-1.248	-0.712
C6	1.248	-0.712
F7	0.000	2.792
F8	0.000	-2.792
H9	2.177	1.282
H10	-2.177	1.282
H11	-2.177	-1.282
H12	2.177	-1.282

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7611	1.4158	1.4158	2.4359	2.4359	1.4111	4.1722	2.1792	2.1792	3.4391	3.4391
C2	2.7611		2.4359	2.4359	1.4158	1.4158	4.1722	1.4111	3.4391	3.4391	2.1792	2.1792
C3	1.4158	2.4359		2.4956	2.8728	1.4231	2.4257	3.7188	1.0903	3.4719	3.9626	2.1993
C4	1.4158	2.4359	2.4956		1.4231	2.8728	2.4257	3.7188	3.4719	1.0903	2.1993	3.9626
C5	2.4359	1.4158	2.8728	1.4231		2.4956	3.7188	2.4257	3.9626	2.1993	1.0903	3.4719
C6	2.4359	1.4158	1.4231	2.8728	2.4956		3.7188	2.4257	2.1993	3.9626	3.4719	1.0903
F7	1.4111	4.1722	2.4257	2.4257	3.7188	3.7188		5.5833	2.6493	2.6493	4.6187	4.6187
F8	4.1722	1.4111	3.7188	3.7188	2.4257	2.4257	5.5833		4.6187	4.6187	2.6493	2.6493
H9	2.1792	3.4391	1.0903	3.4719	3.9626	2.1993	2.6493	4.6187		4.3539	5.0526	2.5637
H10	2.1792	3.4391	3.4719	1.0903	2.1993	3.9626	2.6493	4.6187	4.3539		2.5637	5.0526
H11	3.4391	2.1792	3.9626	2.1993	1.0903	3.4719	4.6187	2.6493	5.0526	2.5637		4.3539
H12	3.4391	2.1792	2.1993	3.9626	3.4719	1.0903	4.6187	2.6493	2.5637	5.0526	4.3539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.200	C1	C3	H9	120.259
C1	C4	C5	118.200	C1	C4	H10	120.259
C2	C5	C4	118.200	C2	C5	H11	120.259
C2	C6	C3	118.200	C2	C6	H12	120.259
C3	C1	C4	123.601	C3	C1	F7	118.200
C3	C6	H12	121.542	C4	C1	F7	118.200
C4	C5	H11	121.542	C5	C2	C6	123.601
C5	C2	F8	118.200	C5	C4	H10	121.542
C6	C2	F8	118.200	C6	C3	H9	121.542

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

using model chemistry: B3LYP/CEP-31G

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	0.006
2	C	0.006
3	C	-0.219
4	C	-0.219
5	C	-0.219
6	C	-0.219
7	F	-0.173
8	F	-0.173
9	H	0.303
10	H	0.303
11	H	0.303
12	H	0.303

<r²>	211.859
(<r²>)^1/2	14.555

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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