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	hartrees
Energy at 0K	-430.162402
Energy at 298.15K
HF Energy	-430.162402
Nuclear repulsion energy	339.105121

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	3283	3138	0.00	255.61	0.15	0.26
2	A_g	1700	1625	0.00	6.63	0.73	0.85
3	A_g	1306	1248	0.00	15.37	0.16	0.28
4	A_g	1198	1145	0.00	8.47	0.66	0.79
5	A_g	880	841	0.00	31.29	0.11	0.20
6	A_g	460	440	0.00	5.46	0.45	0.62
7	A_u	1001	957	0.00	0.00	0.00	0.00
8	A_u	449	429	0.00	0.00	0.00	0.00
9	B_1g	848	811	0.00	4.12	0.75	0.86
10	B_1u	3266	3122	2.89	0.00	0.00	0.00
11	B_1u	1582	1512	194.49	0.00	0.00	0.00
12	B_1u	1260	1204	108.78	0.00	0.00	0.00
13	B_1u	1054	1008	4.11	0.00	0.00	0.00
14	B_1u	747	714	47.23	0.00	0.00	0.00
15	B_2g	977	934	0.00	1.86	0.75	0.86
16	B_2g	712	681	0.00	0.01	0.75	0.86
17	B_2g	381	364	0.00	3.62	0.75	0.86
18	B_2u	3281	3136	0.10	0.00	0.00	0.00
19	B_2u	1474	1409	0.10	0.00	0.00	0.00
20	B_2u	1408	1346	0.02	0.00	0.00	0.00
21	B_2u	1140	1089	12.83	0.00	0.00	0.00
22	B_2u	336	321	6.75	0.00	0.00	0.00
23	B_3g	3268	3124	0.00	113.77	0.75	0.86
24	B_3g	1696	1621	0.00	10.00	0.75	0.86
25	B_3g	1340	1281	0.00	1.56	0.75	0.86
26	B_3g	661	632	0.00	7.67	0.75	0.86
27	B_3g	438	419	0.00	0.46	0.75	0.86
28	B_3u	871	832	118.72	0.00	0.00	0.00
29	B_3u	521	498	13.66	0.00	0.00	0.00
30	B_3u	162	155	3.26	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.218	0.697
C4	-1.218	0.697
C5	-1.218	-0.697
C6	1.218	-0.697
F7	0.000	2.748
F8	0.000	-2.748
H9	2.142	1.261
H10	-2.142	1.261
H11	-2.142	-1.261
H12	2.142	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7292	1.3885	1.3885	2.3946	2.3946	1.3830	4.1122	2.1443	2.1443	3.3884	3.3884
C2	2.7292		2.3946	2.3946	1.3885	1.3885	4.1122	1.3830	3.3884	3.3884	2.1443	2.1443
C3	1.3885	2.3946		2.4352	2.8064	1.3947	2.3845	3.6538	1.0825	3.4064	3.8886	2.1655
C4	1.3885	2.3946	2.4352		1.3947	2.8064	2.3845	3.6538	3.4064	1.0825	2.1655	3.8886
C5	2.3946	1.3885	2.8064	1.3947		2.4352	3.6538	2.3845	3.8886	2.1655	1.0825	3.4064
C6	2.3946	1.3885	1.3947	2.8064	2.4352		3.6538	2.3845	2.1655	3.8886	3.4064	1.0825
F7	1.3830	4.1122	2.3845	2.3845	3.6538	3.6538		5.4952	2.6071	2.6071	4.5449	4.5449
F8	4.1122	1.3830	3.6538	3.6538	2.3845	2.3845	5.4952		4.5449	4.5449	2.6071	2.6071
H9	2.1443	3.3884	1.0825	3.4064	3.8886	2.1655	2.6071	4.5449		4.2836	4.9709	2.5221
H10	2.1443	3.3884	3.4064	1.0825	2.1655	3.8886	2.6071	4.5449	4.2836		2.5221	4.9709
H11	3.3884	2.1443	3.8886	2.1655	1.0825	3.4064	4.5449	2.6071	4.9709	2.5221		4.2836
H12	3.3884	2.1443	2.1655	3.8886	3.4064	1.0825	4.5449	2.6071	2.5221	4.9709	4.2836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.722	C1	C3	H9	119.896
C1	C4	C5	118.722	C1	C4	H10	119.896
C2	C5	C4	118.722	C2	C5	H11	119.896
C2	C6	C3	118.722	C2	C6	H12	119.896
C3	C1	C4	122.555	C3	C1	F7	118.722
C3	C6	H12	121.381	C4	C1	F7	118.722
C4	C5	H11	121.381	C5	C2	C6	122.555
C5	C2	F8	118.722	C5	C4	H10	121.381
C6	C2	F8	118.722	C6	C3	H9	121.381

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

using model chemistry: PBE1PBE/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	0.296
2	C	0.296
3	C	-0.183
4	C	-0.183
5	C	-0.183
6	C	-0.183
7	F	-0.341
8	F	-0.341
9	H	0.206
10	H	0.206
11	H	0.206
12	H	0.206

<r²>	258.378
(<r²>)^1/2	16.074

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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