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	hartrees
Energy at 0K	-84.585260
Energy at 298.15K
HF Energy	-84.585260
Nuclear repulsion energy	171.607501

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	3212	3130	0.00	294.65	0.15	0.27
2	A_g	1624	1582	0.00	6.96	0.75	0.86
3	A_g	1216	1185	0.00	18.92	0.10	0.19
4	A_g	1167	1138	0.00	12.01	0.53	0.69
5	A_g	831	810	0.00	39.55	0.09	0.17
6	A_g	441	430	0.00	7.49	0.41	0.58
7	A_u	974	949	0.00	0.00	0.00	0.00
8	A_u	430	419	0.00	0.00	0.00	0.00
9	B_1g	834	812	0.00	0.57	0.75	0.86
10	B_1u	3193	3112	6.05	0.00	0.00	0.00
11	B_1u	1515	1477	184.09	0.00	0.00	0.00
12	B_1u	1180	1150	151.34	0.00	0.00	0.00
13	B_1u	1024	998	5.51	0.00	0.00	0.00
14	B_1u	706	688	59.09	0.00	0.00	0.00
15	B_2g	936	912	0.00	0.35	0.75	0.86
16	B_2g	650	633	0.00	0.38	0.75	0.86
17	B_2g	358	349	0.00	3.43	0.75	0.86
18	B_2u	3210	3128	4.19	0.00	0.00	0.00
19	B_2u	1423	1387	0.02	0.00	0.00	0.00
20	B_2u	1340	1306	0.47	0.00	0.00	0.00
21	B_2u	1108	1079	12.55	0.00	0.00	0.00
22	B_2u	322	314	7.78	0.00	0.00	0.00
23	B_3g	3195	3113	0.00	121.71	0.75	0.86
24	B_3g	1635	1593	0.00	14.11	0.75	0.86
25	B_3g	1312	1279	0.00	1.37	0.75	0.86
26	B_3g	638	622	0.00	8.79	0.75	0.86
27	B_3g	423	412	0.00	0.48	0.75	0.86
28	B_3u	853	831	105.31	0.00	0.00	0.00
29	B_3u	507	494	16.07	0.00	0.00	0.00
30	B_3u	156	152	3.86	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.238	0.707
C4	-1.238	0.707
C5	-1.238	-0.707
C6	1.238	-0.707
F7	0.000	2.784
F8	0.000	-2.784
H9	2.163	1.275
H10	-2.163	1.275
H11	-2.163	-1.275
H12	2.163	-1.275

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7448	1.4056	1.4056	2.4202	2.4202	1.4112	4.1560	2.1651	2.1651	3.4185	3.4185
C2	2.7448		2.4202	2.4202	1.4056	1.4056	4.1560	1.4112	3.4185	3.4185	2.1651	2.1651
C3	1.4056	2.4202		2.4763	2.8517	1.4142	2.4176	3.7038	1.0851	3.4481	3.9364	2.1871
C4	1.4056	2.4202	2.4763		1.4142	2.8517	2.4176	3.7038	3.4481	1.0851	2.1871	3.9364
C5	2.4202	1.4056	2.8517	1.4142		2.4763	3.7038	2.4176	3.9364	2.1871	1.0851	3.4481
C6	2.4202	1.4056	1.4142	2.8517	2.4763		3.7038	2.4176	2.1871	3.9364	3.4481	1.0851
F7	1.4112	4.1560	2.4176	2.4176	3.7038	3.7038		5.5671	2.6371	2.6371	4.5988	4.5988
F8	4.1560	1.4112	3.7038	3.7038	2.4176	2.4176	5.5671		4.5988	4.5988	2.6371	2.6371
H9	2.1651	3.4185	1.0851	3.4481	3.9364	2.1871	2.6371	4.5988		4.3257	5.0212	2.5497
H10	2.1651	3.4185	3.4481	1.0851	2.1871	3.9364	2.6371	4.5988	4.3257		2.5497	5.0212
H11	3.4185	2.1651	3.9364	2.1871	1.0851	3.4481	4.5988	2.6371	5.0212	2.5497		4.3257
H12	3.4185	2.1651	2.1871	3.9364	3.4481	1.0851	4.5988	2.6371	2.5497	5.0212	4.3257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.249	C1	C3	H9	120.203
C1	C4	C5	118.249	C1	C4	H10	120.203
C2	C5	C4	118.249	C2	C5	H11	120.203
C2	C6	C3	118.249	C2	C6	H12	120.203
C3	C1	C4	123.502	C3	C1	F7	118.249
C3	C6	H12	121.548	C4	C1	F7	118.249
C4	C5	H11	121.548	C5	C2	C6	123.502
C5	C2	F8	118.249	C5	C4	H10	121.548
C6	C2	F8	118.249	C6	C3	H9	121.548

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

using model chemistry: B3LYP/CEP-121G

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	0.176
2	C	0.176
3	C	-0.176
4	C	-0.176
5	C	-0.176
6	C	-0.176
7	F	-0.204
8	F	-0.204
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

<r²>	210.404
(<r²>)^1/2	14.505

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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