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	hartrees
Energy at 0K	-430.623579
Energy at 298.15K
HF Energy	-430.623579
Nuclear repulsion energy	337.945990

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	3256	3133	0.00	264.89	0.15	0.27
2	A_g	1667	1603	0.00	7.49	0.74	0.85
3	A_g	1276	1227	0.00	14.97	0.16	0.28
4	A_g	1194	1149	0.00	9.38	0.65	0.79
5	A_g	867	834	0.00	31.35	0.11	0.20
6	A_g	457	439	0.00	5.73	0.43	0.60
7	A_u	989	951	0.00	0.00	0.00	0.00
8	A_u	447	430	0.00	0.00	0.00	0.00
9	B_1g	840	808	0.00	5.21	0.75	0.86
10	B_1u	3240	3117	4.46	0.00	0.00	0.00
11	B_1u	1563	1504	169.27	0.00	0.00	0.00
12	B_1u	1241	1194	121.27	0.00	0.00	0.00
13	B_1u	1048	1008	2.54	0.00	0.00	0.00
14	B_1u	735	707	49.06	0.00	0.00	0.00
15	B_2g	967	930	0.00	2.33	0.75	0.86
16	B_2g	703	676	0.00	0.00	0.75	0.86
17	B_2g	375	360	0.00	3.57	0.75	0.86
18	B_2u	3255	3131	1.38	0.00	0.00	0.00
19	B_2u	1459	1403	0.07	0.00	0.00	0.00
20	B_2u	1374	1321	0.06	0.00	0.00	0.00
21	B_2u	1135	1092	11.74	0.00	0.00	0.00
22	B_2u	332	320	6.69	0.00	0.00	0.00
23	B_3g	3242	3118	0.00	120.22	0.75	0.86
24	B_3g	1667	1604	0.00	10.26	0.75	0.86
25	B_3g	1339	1288	0.00	1.71	0.75	0.86
26	B_3g	659	634	0.00	7.63	0.75	0.86
27	B_3g	436	420	0.00	0.58	0.75	0.86
28	B_3u	861	828	100.57	0.00	0.00	0.00
29	B_3u	517	497	10.61	0.00	0.00	0.00
30	B_3u	161	155	3.40	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.221	0.699
C4	-1.221	0.699
C5	-1.221	-0.699
C6	1.221	-0.699
F7	0.000	2.759
F8	0.000	-2.759
H9	2.146	1.263
H10	-2.146	1.263
H11	-2.146	-1.263
H12	2.146	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7346	1.3921	1.3921	2.4007	2.4007	1.3919	4.1265	2.1481	2.1481	3.3946	3.3946
C2	2.7346		2.4007	2.4007	1.3921	1.3921	4.1265	1.3919	3.3946	3.3946	2.1481	2.1481
C3	1.3921	2.4007		2.4428	2.8150	1.3988	2.3947	3.6680	1.0826	3.4139	3.8973	2.1694
C4	1.3921	2.4007	2.4428		1.3988	2.8150	2.3947	3.6680	3.4139	1.0826	2.1694	3.8973
C5	2.4007	1.3921	2.8150	1.3988		2.4428	3.6680	2.3947	3.8973	2.1694	1.0826	3.4139
C6	2.4007	1.3921	1.3988	2.8150	2.4428		3.6680	2.3947	2.1694	3.8973	3.4139	1.0826
F7	1.3919	4.1265	2.3947	2.3947	3.6680	3.6680		5.5184	2.6156	2.6156	4.5589	4.5589
F8	4.1265	1.3919	3.6680	3.6680	2.3947	2.3947	5.5184		4.5589	4.5589	2.6156	2.6156
H9	2.1481	3.3946	1.0826	3.4139	3.8973	2.1694	2.6156	4.5589		4.2912	4.9797	2.5265
H10	2.1481	3.3946	3.4139	1.0826	2.1694	3.8973	2.6156	4.5589	4.2912		2.5265	4.9797
H11	3.3946	2.1481	3.8973	2.1694	1.0826	3.4139	4.5589	2.6156	4.9797	2.5265		4.2912
H12	3.3946	2.1481	2.1694	3.8973	3.4139	1.0826	4.5589	2.6156	2.5265	4.9797	4.2912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.670	C1	C3	H9	119.942
C1	C4	C5	118.670	C1	C4	H10	119.942
C2	C5	C4	118.670	C2	C5	H11	119.942
C2	C6	C3	118.670	C2	C6	H12	119.942
C3	C1	C4	122.659	C3	C1	F7	118.670
C3	C6	H12	121.387	C4	C1	F7	118.670
C4	C5	H11	121.387	C5	C2	C6	122.659
C5	C2	F8	118.670	C5	C4	H10	121.387
C6	C2	F8	118.670	C6	C3	H9	121.387

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

using model chemistry: B3LYP/6-31G

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	0.290
2	C	0.290
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	F	-0.333
8	F	-0.333
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162

<r²>	260.098
(<r²>)^1/2	16.128

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

using model chemistry: B3LYP/6-31G

States and conformations

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