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	hartrees
Energy at 0K	-84.673136
Energy at 298.15K
HF Energy	-84.673136
Nuclear repulsion energy	173.096153

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	3245	3245	0.00	248.79	0.26	0.41
2	A_g	1697	1697	0.00	4.57	0.74	0.85
3	A_g	1295	1295	0.00	16.45	0.13	0.23
4	A_g	1157	1157	0.00	5.68	0.63	0.77
5	A_g	871	871	0.00	40.34	0.12	0.21
6	A_g	441	441	0.00	6.47	0.59	0.74
7	A_u	993	993	0.00	0.00	0.00	0.00
8	A_u	423	423	0.00	0.00	0.00	0.00
9	B_1g	847	847	0.00	8.62	0.75	0.86
10	B_1u	3223	3223	11.61	0.00	0.00	0.00
11	B_1u	1556	1556	280.80	0.00	0.00	0.00
12	B_1u	1230	1230	193.82	0.00	0.00	0.00
13	B_1u	1019	1019	14.50	0.00	0.00	0.00
14	B_1u	735	735	52.56	0.00	0.00	0.00
15	B_2g	965	965	0.00	5.69	0.75	0.86
16	B_2g	681	681	0.00	0.03	0.75	0.86
17	B_2g	377	377	0.00	6.02	0.75	0.86
18	B_2u	3243	3243	10.48	0.00	0.26	0.41
19	B_2u	1464	1464	1.78	0.00	0.00	0.00
20	B_2u	1367	1367	0.82	0.00	0.00	0.00
21	B_2u	1102	1102	16.51	0.00	0.00	0.00
22	B_2u	348	348	4.15	0.00	0.00	0.00
23	B_3g	3226	3226	0.00	90.65	0.75	0.86
24	B_3g	1697	1697	0.00	10.77	0.75	0.86
25	B_3g	1294	1294	0.00	0.51	0.75	0.86
26	B_3g	628	628	0.00	11.38	0.75	0.86
27	B_3g	441	441	0.00	0.01	0.75	0.86
28	B_3u	870	870	104.79	0.00	0.00	0.00
29	B_3u	519	519	18.31	0.00	0.00	0.00
30	B_3u	160	160	1.73	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	0.000	-1.383
C3	1.236	0.707
C4	-1.236	0.707
C5	-1.236	-0.707
C6	1.236	-0.707
F7	0.000	2.739
F8	0.000	-2.739
H9	2.167	1.274
H10	-2.167	1.274
H11	-2.167	-1.274
H12	2.167	-1.274

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7668	1.4092	1.4092	2.4286	2.4286	1.3553	4.1221	2.1701	2.1701	3.4295	3.4295
C2	2.7668		2.4286	2.4286	1.4092	1.4092	4.1221	1.3553	3.4295	3.4295	2.1701	2.1701
C3	1.4092	2.4286		2.4726	2.8483	1.4140	2.3783	3.6608	1.0904	3.4506	3.9384	2.1893
C4	1.4092	2.4286	2.4726		1.4140	2.8483	2.3783	3.6608	3.4506	1.0904	2.1893	3.9384
C5	2.4286	1.4092	2.8483	1.4140		2.4726	3.6608	2.3783	3.9384	2.1893	1.0904	3.4506
C6	2.4286	1.4092	1.4140	2.8483	2.4726		3.6608	2.3783	2.1893	3.9384	3.4506	1.0904
F7	1.3553	4.1221	2.3783	2.3783	3.6608	3.6608		5.4774	2.6156	2.6156	4.5610	4.5610
F8	4.1221	1.3553	3.6608	3.6608	2.3783	2.3783	5.4774		4.5610	4.5610	2.6156	2.6156
H9	2.1701	3.4295	1.0904	3.4506	3.9384	2.1893	2.6156	4.5610		4.3347	5.0286	2.5489
H10	2.1701	3.4295	3.4506	1.0904	2.1893	3.9384	2.6156	4.5610	4.3347		2.5489	5.0286
H11	3.4295	2.1701	3.9384	2.1893	1.0904	3.4506	4.5610	2.6156	5.0286	2.5489		4.3347
H12	3.4295	2.1701	2.1893	3.9384	3.4506	1.0904	4.5610	2.6156	2.5489	5.0286	4.3347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.684	C1	C3	H9	119.955
C1	C4	C5	118.684	C1	C4	H10	119.955
C2	C5	C4	118.684	C2	C5	H11	119.955
C2	C6	C3	118.684	C2	C6	H12	119.955
C3	C1	C4	122.631	C3	C1	F7	118.684
C3	C6	H12	121.361	C4	C1	F7	118.684
C4	C5	H11	121.361	C5	C2	C6	122.631
C5	C2	F8	118.684	C5	C4	H10	121.361
C6	C2	F8	118.684	C6	C3	H9	121.361

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

using model chemistry: wB97X-D/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	0.062
2	C	0.062
3	C	-0.272
4	C	-0.272
5	C	-0.272
6	C	-0.272
7	F	-0.141
8	F	-0.141
9	H	0.312
10	H	0.312
11	H	0.312
12	H	0.312

<r²>	205.721
(<r²>)^1/2	14.343

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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