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	hartrees
Energy at 0K	-430.635710
Energy at 298.15K
HF Energy	-430.635710
Nuclear repulsion energy	341.080560

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	3245	3107	0.00	288.93	0.13	0.23
2	A_g	1684	1613	0.00	4.60	0.75	0.86
3	A_g	1287	1232	0.00	34.15	0.06	0.11
4	A_g	1160	1111	0.00	8.01	0.59	0.74
5	A_g	874	836	0.00	39.67	0.05	0.09
6	A_g	456	437	0.00	5.58	0.32	0.48
7	A_u	971	930	0.00	0.00	0.00	0.00
8	A_u	436	418	0.00	0.00	0.00	0.00
9	B_1g	823	788	0.00	0.63	0.75	0.86
10	B_1u	3230	3092	4.41	0.00	0.00	0.00
11	B_1u	1548	1481	266.26	0.00	0.00	0.00
12	B_1u	1223	1171	187.71	0.00	0.00	0.00
13	B_1u	1026	982	6.34	0.00	0.00	0.00
14	B_1u	746	714	66.89	0.00	0.00	0.00
15	B_2g	955	914	0.00	0.01	0.75	0.86
16	B_2g	720	689	0.00	0.91	0.75	0.86
17	B_2g	379	362	0.00	2.97	0.75	0.86
18	B_2u	3244	3106	0.33	0.00	0.13	0.00
19	B_2u	1455	1393	0.57	0.00	0.00	0.00
20	B_2u	1346	1288	0.02	0.00	0.17	0.29
21	B_2u	1107	1060	11.11	0.00	0.00	0.00
22	B_2u	350	335	4.61	0.00	0.00	0.00
23	B_3g	3232	3094	0.00	113.20	0.75	0.86
24	B_3g	1691	1619	0.00	9.22	0.75	0.86
25	B_3g	1292	1237	0.00	1.29	0.75	0.86
26	B_3g	648	620	0.00	5.22	0.75	0.86
27	B_3g	449	430	0.00	0.04	0.75	0.86
28	B_3u	865	828	80.90	0.00	0.00	0.00
29	B_3u	519	496	20.73	0.00	0.00	0.00
30	B_3u	160	153	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.717
F8	0.000	-2.717
H9	2.147	1.262
H10	-2.147	1.262
H11	-2.147	-1.262
H12	2.147	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7305	1.3875	1.3875	2.3941	2.3941	1.3521	4.0826	2.1490	2.1490	3.3925	3.3925
C2	2.7305		2.3941	2.3941	1.3875	1.3875	4.0826	1.3521	3.3925	3.3925	2.1490	2.1490
C3	1.3875	2.3941		2.4321	2.8033	1.3941	2.3580	3.6244	1.0884	3.4097	3.8915	2.1686
C4	1.3875	2.3941	2.4321		1.3941	2.8033	2.3580	3.6244	3.4097	1.0884	2.1686	3.8915
C5	2.3941	1.3875	2.8033	1.3941		2.4321	3.6244	2.3580	3.8915	2.1686	1.0884	3.4097
C6	2.3941	1.3875	1.3941	2.8033	2.4321		3.6244	2.3580	2.1686	3.8915	3.4097	1.0884
F7	1.3521	4.0826	2.3580	2.3580	3.6244	3.6244		5.4346	2.5935	2.5935	4.5212	4.5212
F8	4.0826	1.3521	3.6244	3.6244	2.3580	2.3580	5.4346		4.5212	4.5212	2.5935	2.5935
H9	2.1490	3.3925	1.0884	3.4097	3.8915	2.1686	2.5935	4.5212		4.2930	4.9798	2.5236
H10	2.1490	3.3925	3.4097	1.0884	2.1686	3.8915	2.5935	4.5212	4.2930		2.5236	4.9798
H11	3.3925	2.1490	3.8915	2.1686	1.0884	3.4097	4.5212	2.5935	4.9798	2.5236		4.2930
H12	3.3925	2.1490	2.1686	3.8915	3.4097	1.0884	4.5212	2.5935	2.5236	4.9798	4.2930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.788	C1	C3	H9	119.956
C1	C4	C5	118.788	C1	C4	H10	119.956
C2	C5	C4	118.788	C2	C5	H11	119.956
C2	C6	C3	118.788	C2	C6	H12	119.956
C3	C1	C4	122.423	C3	C1	F7	118.788
C3	C6	H12	121.256	C4	C1	F7	118.788
C4	C5	H11	121.256	C5	C2	C6	122.423
C5	C2	F8	118.788	C5	C4	H10	121.256
C6	C2	F8	118.788	C6	C3	H9	121.256

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.264
2	C	0.264
3	C	0.696
4	C	0.696
5	C	0.696
6	C	0.696
7	F	-0.572
8	F	-0.572
9	H	-0.542
10	H	-0.542
11	H	-0.542
12	H	-0.542

<r²>	255.426
(<r²>)^1/2	15.982

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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