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	hartrees
Energy at 0K	-430.919021
Energy at 298.15K	-430.923867
Nuclear repulsion energy	341.963526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3208	3108	0.00
2	A_g	1646	1595	0.00
3	A_g	1264	1224	0.00
4	A_g	1164	1128	0.00
5	A_g	867	840	0.00
6	A_g	458	444	0.00
7	A_u	975	945	0.00
8	A_u	438	424	0.00
9	B_1g	817	792	0.00
10	B_1u	3194	3095	4.54
11	B_1u	1541	1493	234.57
12	B_1u	1226	1188	215.80
13	B_1u	1032	1000	1.06
14	B_1u	747	724	70.23
15	B_2g	959	930	0.00
16	B_2g	722	699	0.00
17	B_2g	377	365	0.00
18	B_2u	3207	3107	0.30
19	B_2u	1446	1401	0.51
20	B_2u	1326	1285	0.03
21	B_2u	1110	1075	10.81
22	B_2u	348	337	4.32
23	B_3g	3196	3097	0.00
24	B_3g	1650	1599	0.00
25	B_3g	1313	1272	0.00
26	B_3g	650	630	0.00
27	B_3g	450	436	0.00
28	B_3u	863	836	73.01
29	B_3u	520	504	19.57
30	B_3u	160	155	1.73

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.713
F8	0.000	-2.713
H9	2.134	1.255
H10	-2.134	1.255
H11	-2.134	-1.255
H12	2.134	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7358	1.3850	1.3850	2.3921	2.3921	1.3453	4.0811	2.1374	2.1374	3.3816	3.3816
C2	2.7358		2.3921	2.3921	1.3850	1.3850	4.0811	1.3453	3.3816	3.3816	2.1374	2.1374
C3	1.3850	2.3921		2.4213	2.7922	1.3905	2.3533	3.6171	1.0801	3.3916	3.8721	2.1579
C4	1.3850	2.3921	2.4213		1.3905	2.7922	2.3533	3.6171	3.3916	1.0801	2.1579	3.8721
C5	2.3921	1.3850	2.7922	1.3905		2.4213	3.6171	2.3533	3.8721	2.1579	1.0801	3.3916
C6	2.3921	1.3850	1.3905	2.7922	2.4213		3.6171	2.3533	2.1579	3.8721	3.3916	1.0801
F7	1.3453	4.0811	2.3533	2.3533	3.6171	3.6171		5.4264	2.5849	2.5849	4.5058	4.5058
F8	4.0811	1.3453	3.6171	3.6171	2.3533	2.3533	5.4264		4.5058	4.5058	2.5849	2.5849
H9	2.1374	3.3816	1.0801	3.3916	3.8721	2.1579	2.5849	4.5058		4.2688	4.9520	2.5100
H10	2.1374	3.3816	3.3916	1.0801	2.1579	3.8721	2.5849	4.5058	4.2688		2.5100	4.9520
H11	3.3816	2.1374	3.8721	2.1579	1.0801	3.3916	4.5058	2.5849	4.9520	2.5100		4.2688
H12	3.3816	2.1374	2.1579	3.8721	3.3916	1.0801	4.5058	2.5849	2.5100	4.9520	4.2688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.058	C1	C3	H9	119.725
C1	C4	C5	119.058	C1	C4	H10	119.725
C2	C5	C4	119.058	C2	C5	H11	119.725
C2	C6	C3	119.058	C2	C6	H12	119.725
C3	C1	C4	121.884	C3	C1	F7	119.058
C3	C6	H12	121.217	C4	C1	F7	119.058
C4	C5	H11	121.217	C5	C2	C6	121.884
C5	C2	F8	119.058	C5	C4	H10	121.217
C6	C2	F8	119.058	C6	C3	H9	121.217

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.895
2	C	0.895
3	C	-0.491
4	C	-0.491
5	C	-0.491
6	C	-0.491
7	F	-0.685
8	F	-0.685
9	H	0.386
10	H	0.386
11	H	0.386
12	H	0.386

<r²>	254.650
(<r²>)^1/2	15.958

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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