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	hartrees
Energy at 0K	-430.747610
Energy at 298.15K
HF Energy	-430.747610
Nuclear repulsion energy	340.191941

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	3229	3113	0.00	303.74	0.15	0.27
2	A_g	1653	1594	0.00	5.82	0.75	0.86
3	A_g	1266	1220	0.00	31.71	0.06	0.12
4	A_g	1163	1121	0.00	8.11	0.56	0.72
5	A_g	866	835	0.00	39.03	0.05	0.10
6	A_g	454	437	0.00	6.02	0.37	0.55
7	A_u	960	925	0.00	0.00	0.00	0.00
8	A_u	434	418	0.00	0.00	0.00	0.00
9	B_1g	813	783	0.00	0.29	0.75	0.86
10	B_1u	3215	3100	4.66	0.00	0.00	0.00
11	B_1u	1541	1486	245.50	0.00	0.00	0.00
12	B_1u	1220	1177	214.65	0.00	0.00	0.00
13	B_1u	1028	991	3.89	0.00	0.00	0.00
14	B_1u	740	714	69.15	0.00	0.00	0.00
15	B_2g	940	907	0.00	0.00	0.75	0.86
16	B_2g	693	668	0.00	1.23	0.75	0.86
17	B_2g	373	359	0.00	3.50	0.75	0.86
18	B_2u	3228	3112	0.35	0.00	0.00	0.00
19	B_2u	1445	1394	0.81	0.00	0.00	0.00
20	B_2u	1349	1301	0.00	0.00	0.00	0.00
21	B_2u	1109	1069	11.59	0.00	0.00	0.00
22	B_2u	345	333	5.04	0.00	0.00	0.00
23	B_3g	3217	3102	0.00	127.25	0.75	0.86
24	B_3g	1659	1600	0.00	10.34	0.75	0.86
25	B_3g	1305	1259	0.00	1.11	0.75	0.86
26	B_3g	645	622	0.00	6.90	0.75	0.86
27	B_3g	445	429	0.00	0.09	0.75	0.86
28	B_3u	851	821	85.82	0.00	0.00	0.00
29	B_3u	515	497	17.89	0.00	0.00	0.00
30	B_3u	159	153	1.99	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.219	0.699
C4	-1.219	0.699
C5	-1.219	-0.699
C6	1.219	-0.699
F7	0.000	2.727
F8	0.000	-2.727
H9	2.145	1.263
H10	-2.145	1.263
H11	-2.145	-1.263
H12	2.145	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7336	1.3902	1.3902	2.3986	2.3986	1.3602	4.0938	2.1476	2.1476	3.3939	3.3939
C2	2.7336		2.3986	2.3986	1.3902	1.3902	4.0938	1.3602	3.3939	3.3939	2.1476	2.1476
C3	1.3902	2.3986		2.4384	2.8105	1.3976	2.3664	3.6363	1.0843	3.4112	3.8946	2.1695
C4	1.3902	2.3986	2.4384		1.3976	2.8105	2.3664	3.6363	3.4112	1.0843	2.1695	3.8946
C5	2.3986	1.3902	2.8105	1.3976		2.4384	3.6363	2.3664	3.8946	2.1695	1.0843	3.4112
C6	2.3986	1.3902	1.3976	2.8105	2.4384		3.6363	2.3664	2.1695	3.8946	3.4112	1.0843
F7	1.3602	4.0938	2.3664	2.3664	3.6363	3.6363		5.4540	2.5969	2.5969	4.5302	4.5302
F8	4.0938	1.3602	3.6363	3.6363	2.3664	2.3664	5.4540		4.5302	4.5302	2.5969	2.5969
H9	2.1476	3.3939	1.0843	3.4112	3.8946	2.1695	2.5969	4.5302		4.2901	4.9787	2.5264
H10	2.1476	3.3939	3.4112	1.0843	2.1695	3.8946	2.5969	4.5302	4.2901		2.5264	4.9787
H11	3.3939	2.1476	3.8946	2.1695	1.0843	3.4112	4.5302	2.5969	4.9787	2.5264		4.2901
H12	3.3939	2.1476	2.1695	3.8946	3.4112	1.0843	4.5302	2.5969	2.5264	4.9787	4.2901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.719	C1	C3	H9	119.915
C1	C4	C5	118.719	C1	C4	H10	119.915
C2	C5	C4	118.719	C2	C5	H11	119.915
C2	C6	C3	118.719	C2	C6	H12	119.915
C3	C1	C4	122.562	C3	C1	F7	118.719
C3	C6	H12	121.366	C4	C1	F7	118.719
C4	C5	H11	121.366	C5	C2	C6	122.562
C5	C2	F8	118.719	C5	C4	H10	121.366
C6	C2	F8	118.719	C6	C3	H9	121.366

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

using model chemistry: B3LYP/6-31+G**

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	-0.040
2	C	-0.040
3	C	0.046
4	C	0.046
5	C	0.046
6	C	0.046
7	F	-0.352
8	F	-0.352
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150

<r²>	257.092
(<r²>)^1/2	16.034

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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