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	hartrees
Energy at 0K	-430.731560
Energy at 298.15K
HF Energy	-430.731560
Nuclear repulsion energy	343.157476

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	3228	3228	0.00	282.05	0.13	0.23
2	A_g	1683	1683	0.00	5.19	0.75	0.85
3	A_g	1298	1298	0.00	31.83	0.06	0.11
4	A_g	1171	1171	0.00	7.67	0.59	0.74
5	A_g	879	879	0.00	39.78	0.05	0.09
6	A_g	460	460	0.00	5.40	0.32	0.48
7	A_u	990	990	0.00	0.00	0.00	0.00
8	A_u	437	437	0.00	0.00	0.00	0.00
9	B_1g	833	833	0.00	0.51	0.75	0.86
10	B_1u	3210	3210	4.60	0.00	0.00	0.00
11	B_1u	1559	1559	262.49	0.00	0.00	0.00
12	B_1u	1225	1225	206.25	0.00	0.00	0.00
13	B_1u	1001	1001	18.26	0.00	0.00	0.00
14	B_1u	738	738	49.36	0.00	0.00	0.00
15	B_2g	967	967	0.00	0.00	0.75	0.86
16	B_2g	698	698	0.00	1.15	0.75	0.86
17	B_2g	384	384	0.00	2.84	0.75	0.86
18	B_2u	3227	3227	0.19	0.00	0.13	0.00
19	B_2u	1465	1465	0.78	0.00	0.00	0.00
20	B_2u	1321	1321	0.03	0.00	0.00	0.00
21	B_2u	1116	1116	11.39	0.00	0.00	0.00
22	B_2u	357	357	4.39	0.00	0.00	0.00
23	B_3g	3215	3215	0.00	111.06	0.75	0.86
24	B_3g	1680	1680	0.00	8.81	0.75	0.86
25	B_3g	1312	1312	0.00	1.27	0.75	0.86
26	B_3g	650	650	0.00	5.29	0.75	0.86
27	B_3g	457	457	0.00	0.02	0.75	0.86
28	B_3u	874	874	77.09	0.00	0.00	0.00
29	B_3u	525	525	19.68	0.00	0.00	0.00
30	B_3u	162	162	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.701
F8	0.000	-2.701
H9	2.133	1.253
H10	-2.133	1.253
H11	-2.133	-1.253
H12	2.133	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7222	1.3807	1.3807	2.3834	2.3834	1.3397	4.0620	2.1353	2.1353	3.3740	3.3740
C2	2.7222		2.3834	2.3834	1.3807	1.3807	4.0620	1.3397	3.3740	3.3740	2.1353	2.1353
C3	1.3807	2.3834		2.4168	2.7862	1.3864	2.3433	3.6028	1.0807	3.3876	3.8667	2.1549
C4	1.3807	2.3834	2.4168		1.3864	2.7862	2.3433	3.6028	3.3876	1.0807	2.1549	3.8667
C5	2.3834	1.3807	2.7862	1.3864		2.4168	3.6028	2.3433	3.8667	2.1549	1.0807	3.3876
C6	2.3834	1.3807	1.3864	2.7862	2.4168		3.6028	2.3433	2.1549	3.8667	3.3876	1.0807
F7	1.3397	4.0620	2.3433	2.3433	3.6028	3.6028		5.4017	2.5774	2.5774	4.4927	4.4927
F8	4.0620	1.3397	3.6028	3.6028	2.3433	2.3433	5.4017		4.4927	4.4927	2.5774	2.5774
H9	2.1353	3.3740	1.0807	3.3876	3.8667	2.1549	2.5774	4.4927		4.2652	4.9473	2.5068
H10	2.1353	3.3740	3.3876	1.0807	2.1549	3.8667	2.5774	4.4927	4.2652		2.5068	4.9473
H11	3.3740	2.1353	3.8667	2.1549	1.0807	3.3876	4.4927	2.5774	4.9473	2.5068		4.2652
H12	3.3740	2.1353	2.1549	3.8667	3.3876	1.0807	4.4927	2.5774	2.5068	4.9473	4.2652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.931	C1	C3	H9	119.846
C1	C4	C5	118.931	C1	C4	H10	119.846
C2	C5	C4	118.931	C2	C5	H11	119.846
C2	C6	C3	118.931	C2	C6	H12	119.846
C3	C1	C4	122.139	C3	C1	F7	118.931
C3	C6	H12	121.223	C4	C1	F7	118.931
C4	C5	H11	121.223	C5	C2	C6	122.139
C5	C2	F8	118.931	C5	C4	H10	121.223
C6	C2	F8	118.931	C6	C3	H9	121.223

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.122
2	C	0.122
3	C	0.058
4	C	0.058
5	C	0.058
6	C	0.058
7	F	-0.515
8	F	-0.515
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

<r²>	252.663
(<r²>)^1/2	15.895

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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