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	hartrees
Energy at 0K	-84.576643
Energy at 298.15K
HF Energy	-84.576643
Nuclear repulsion energy	171.476032

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	3268	3268	0.00	216.30	0.27	0.42
2	A_g	1690	1690	0.00	5.75	0.65	0.79
3	A_g	1254	1254	0.00	14.72	0.14	0.25
4	A_g	1182	1182	0.00	7.81	0.57	0.73
5	A_g	852	852	0.00	44.02	0.13	0.22
6	A_g	441	441	0.00	8.05	0.53	0.69
7	A_u	1020	1020	0.00	0.00	0.00	0.00
8	A_u	433	433	0.00	0.00	0.00	0.00
9	B_1g	870	870	0.00	7.84	0.75	0.86
10	B_1u	3243	3243	9.21	0.00	0.00	0.00
11	B_1u	1549	1549	209.54	0.00	0.00	0.00
12	B_1u	1202	1202	140.24	0.00	0.00	0.00
13	B_1u	1032	1032	18.02	0.00	0.00	0.00
14	B_1u	718	718	53.09	0.00	0.00	0.00
15	B_2g	992	992	0.00	5.97	0.75	0.86
16	B_2g	699	699	0.00	0.20	0.75	0.86
17	B_2g	371	371	0.00	4.73	0.75	0.86
18	B_2u	3266	3266	9.79	0.00	0.00	0.00
19	B_2u	1461	1461	0.24	0.00	0.00	0.00
20	B_2u	1386	1386	0.03	0.00	0.72	0.84
21	B_2u	1124	1124	15.56	0.00	0.00	0.00
22	B_2u	332	332	7.65	0.00	0.00	0.00
23	B_3g	3246	3246	0.00	71.81	0.75	0.86
24	B_3g	1698	1698	0.00	14.59	0.75	0.86
25	B_3g	1326	1326	0.00	0.42	0.75	0.86
26	B_3g	635	635	0.00	12.24	0.75	0.86
27	B_3g	430	430	0.00	0.15	0.75	0.86
28	B_3u	888	888	119.02	0.00	0.00	0.00
29	B_3u	519	519	20.35	0.00	0.00	0.00
30	B_3u	159	159	4.11	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.243	0.709
C4	-1.243	0.709
C5	-1.243	-0.709
C6	1.243	-0.709
F7	0.000	2.778
F8	0.000	-2.778
H9	2.171	1.278
H10	-2.171	1.278
H11	-2.171	-1.278
H12	2.171	-1.278

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7554	1.4116	1.4116	2.4292	2.4292	1.4008	4.1562	2.1733	2.1733	3.4302	3.4302
C2	2.7554		2.4292	2.4292	1.4116	1.4116	4.1562	1.4008	3.4302	3.4302	2.1733	2.1733
C3	1.4116	2.4292		2.4866	2.8628	1.4185	2.4140	3.7027	1.0882	3.4614	3.9506	2.1932
C4	1.4116	2.4292	2.4866		1.4185	2.8628	2.4140	3.7027	3.4614	1.0882	2.1932	3.9506
C5	2.4292	1.4116	2.8628	1.4185		2.4866	3.7027	2.4140	3.9506	2.1932	1.0882	3.4614
C6	2.4292	1.4116	1.4185	2.8628	2.4866		3.7027	2.4140	2.1932	3.9506	3.4614	1.0882
F7	1.4008	4.1562	2.4140	2.4140	3.7027	3.7027		5.5569	2.6390	2.6390	4.6010	4.6010
F8	4.1562	1.4008	3.7027	3.7027	2.4140	2.4140	5.5569		4.6010	4.6010	2.6390	2.6390
H9	2.1733	3.4302	1.0882	3.4614	3.9506	2.1932	2.6390	4.6010		4.3420	5.0386	2.5562
H10	2.1733	3.4302	3.4614	1.0882	2.1932	3.9506	2.6390	4.6010	4.3420		2.5562	5.0386
H11	3.4302	2.1733	3.9506	2.1932	1.0882	3.4614	4.6010	2.6390	5.0386	2.5562		4.3420
H12	3.4302	2.1733	2.1932	3.9506	3.4614	1.0882	4.6010	2.6390	2.5562	5.0386	4.3420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.263	C1	C3	H9	120.221
C1	C4	C5	118.263	C1	C4	H10	120.221
C2	C5	C4	118.263	C2	C5	H11	120.221
C2	C6	C3	118.263	C2	C6	H12	120.221
C3	C1	C4	123.473	C3	C1	F7	118.263
C3	C6	H12	121.516	C4	C1	F7	118.263
C4	C5	H11	121.516	C5	C2	C6	123.473
C5	C2	F8	118.263	C5	C4	H10	121.516
C6	C2	F8	118.263	C6	C3	H9	121.516

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	-0.007
2	C	-0.007
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	F	-0.177
8	F	-0.177
9	H	0.298
10	H	0.298
11	H	0.298
12	H	0.298

<r²>	210.236
(<r²>)^1/2	14.500

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)