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	hartrees
Energy at 0K	-428.508530
Energy at 298.15K
HF Energy	-428.508530
Nuclear repulsion energy	344.647242

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	3370	3062	0.00	261.50	0.18	0.31
2	A_g	1812	1646	0.00	3.17	0.72	0.84
3	A_g	1386	1260	0.00	23.13	0.12	0.21
4	A_g	1247	1132	0.00	6.58	0.73	0.85
5	A_g	927	842	0.00	33.13	0.09	0.17
6	A_g	489	444	0.00	4.73	0.48	0.65
7	A_u	1079	981	0.00	0.00	0.00	0.00
8	A_u	475	431	0.00	0.00	0.00	0.00
9	B_1g	914	830	0.00	0.03	0.75	0.86
10	B_1u	3354	3047	6.80	0.00	0.75	0.86
11	B_1u	1681	1527	299.03	0.00	0.75	0.86
12	B_1u	1346	1223	207.08	0.00	0.75	0.00
13	B_1u	1101	1000	2.88	0.00	0.00	0.00
14	B_1u	802	728	68.59	0.00	0.00	0.00
15	B_2g	1048	952	0.00	0.05	0.75	0.86
16	B_2g	777	706	0.00	0.33	0.75	0.86
17	B_2g	421	382	0.00	4.07	0.75	0.86
18	B_2u	3369	3061	2.85	0.00	0.00	0.00
19	B_2u	1556	1414	0.31	0.00	0.37	0.00
20	B_2u	1260	1145	0.15	0.00	0.67	0.80
21	B_2u	1154	1048	20.04	0.00	0.00	0.00
22	B_2u	375	341	6.29	0.00	0.00	0.00
23	B_3g	3356	3049	0.00	117.16	0.75	0.86
24	B_3g	1798	1633	0.00	14.57	0.75	0.86
25	B_3g	1408	1279	0.00	0.72	0.75	0.86
26	B_3g	697	633	0.00	7.36	0.75	0.86
27	B_3g	484	440	0.00	0.02	0.75	0.86
28	B_3u	953	866	105.28	0.00	0.00	0.00
29	B_3u	576	524	16.93	0.00	0.00	0.00
30	B_3u	179	162	2.55	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.360
C2	0.000	-1.360
C3	1.204	0.692
C4	-1.204	0.692
C5	-1.204	-0.692
C6	1.204	-0.692
F7	0.000	2.688
F8	0.000	-2.688
H9	2.121	1.250
H10	-2.121	1.250
H11	-2.121	-1.250
H12	2.121	-1.250

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7202	1.3765	1.3765	2.3792	2.3792	1.3276	4.0478	2.1242	2.1242	3.3631	3.3631
C2	2.7202		2.3792	2.3792	1.3765	1.3765	4.0478	1.3276	3.3631	3.3631	2.1242	2.1242
C3	1.3765	2.3792		2.4073	2.7770	1.3844	2.3304	3.5878	1.0737	3.3714	3.8504	2.1477
C4	1.3765	2.3792	2.4073		1.3844	2.7770	2.3304	3.5878	3.3714	1.0737	2.1477	3.8504
C5	2.3792	1.3765	2.7770	1.3844		2.4073	3.5878	2.3304	3.8504	2.1477	1.0737	3.3714
C6	2.3792	1.3765	1.3844	2.7770	2.4073		3.5878	2.3304	2.1477	3.8504	3.3714	1.0737
F7	1.3276	4.0478	2.3304	2.3304	3.5878	3.5878		5.3755	2.5629	2.5629	4.4724	4.4724
F8	4.0478	1.3276	3.5878	3.5878	2.3304	2.3304	5.3755		4.4724	4.4724	2.5629	2.5629
H9	2.1242	3.3631	1.0737	3.3714	3.8504	2.1477	2.5629	4.4724		4.2427	4.9240	2.4992
H10	2.1242	3.3631	3.3714	1.0737	2.1477	3.8504	2.5629	4.4724	4.2427		2.4992	4.9240
H11	3.3631	2.1242	3.8504	2.1477	1.0737	3.3714	4.4724	2.5629	4.9240	2.4992		4.2427
H12	3.3631	2.1242	2.1477	3.8504	3.3714	1.0737	4.4724	2.5629	2.4992	4.9240	4.2427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.027	C1	C3	H9	119.698
C1	C4	C5	119.027	C1	C4	H10	119.698
C2	C5	C4	119.027	C2	C5	H11	119.698
C2	C6	C3	119.027	C2	C6	H12	119.698
C3	C1	C4	121.947	C3	C1	F7	119.027
C3	C6	H12	121.275	C4	C1	F7	119.027
C4	C5	H11	121.275	C5	C2	C6	121.947
C5	C2	F8	119.027	C5	C4	H10	121.275
C6	C2	F8	119.027	C6	C3	H9	121.275

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

using model chemistry: HF/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	0.328
2	C	0.328
3	C	-0.136
4	C	-0.136
5	C	-0.136
6	C	-0.136
7	F	-0.312
8	F	-0.312
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128

<r²>	251.131
(<r²>)^1/2	15.847

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

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

States and conformations

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