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	hartrees
Energy at 0K	-430.307261
Energy at 298.15K	-430.311986
HF Energy	-429.946027
Nuclear repulsion energy	340.790893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3261	3095	0.00
2	A_g	1684	1599	0.00
3	A_g	1308	1241	0.00
4	A_g	1180	1120	0.00
5	A_g	877	833	0.00
6	A_g	456	433	0.00
7	A_u	931	884	0.00
8	A_u	431	409	0.00
9	B_1g	812	770	0.00
10	B_1u	3247	3082	5.71
11	B_1u	1572	1492	236.01
12	B_1u	1262	1198	160.26
13	B_1u	1038	986	2.06
14	B_1u	752	714	49.89
15	B_2g	900	855	0.00
16	B_2g	647	614	0.00
17	B_2g	379	360	0.00
18	B_2u	3260	3095	1.73
19	B_2u	1465	1391	0.30
20	B_2u	1375	1305	0.66
21	B_2u	1122	1065	12.49
22	B_2u	347	329	4.41
23	B_3g	3249	3084	0.00
24	B_3g	1675	1590	0.00
25	B_3g	1318	1251	0.00
26	B_3g	650	617	0.00
27	B_3g	445	423	0.00
28	B_3u	836	793	82.02
29	B_3u	514	488	8.42
30	B_3u	163	154	1.55

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.722
F8	0.000	-2.722
H9	2.141	1.262
H10	-2.141	1.262
H11	-2.141	-1.262
H12	2.141	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7394	1.3900	1.3900	2.3987	2.3987	1.3520	4.0914	2.1439	2.1439	3.3931	3.3931
C2	2.7394		2.3987	2.3987	1.3900	1.3900	4.0914	1.3520	3.3931	3.3931	2.1439	2.1439
C3	1.3900	2.3987		2.4333	2.8049	1.3951	2.3616	3.6293	1.0835	3.4051	3.8881	2.1671
C4	1.3900	2.3987	2.4333		1.3951	2.8049	2.3616	3.6293	3.4051	1.0835	2.1671	3.8881
C5	2.3987	1.3900	2.8049	1.3951		2.4333	3.6293	2.3616	3.8881	2.1671	1.0835	3.4051
C6	2.3987	1.3900	1.3951	2.8049	2.4333		3.6293	2.3616	2.1671	3.8881	3.4051	1.0835
F7	1.3520	4.0914	2.3616	2.3616	3.6293	3.6293		5.4434	2.5912	2.5912	4.5231	4.5231
F8	4.0914	1.3520	3.6293	3.6293	2.3616	2.3616	5.4434		4.5231	4.5231	2.5912	2.5912
H9	2.1439	3.3931	1.0835	3.4051	3.8881	2.1671	2.5912	4.5231		4.2825	4.9714	2.5248
H10	2.1439	3.3931	3.4051	1.0835	2.1671	3.8881	2.5912	4.5231	4.2825		2.5248	4.9714
H11	3.3931	2.1439	3.8881	2.1671	1.0835	3.4051	4.5231	2.5912	4.9714	2.5248		4.2825
H12	3.3931	2.1439	2.1671	3.8881	3.4051	1.0835	4.5231	2.5912	2.5248	4.9714	4.2825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.918	C1	C3	H9	119.662
C1	C4	C5	118.918	C1	C4	H10	119.662
C2	C5	C4	118.918	C2	C5	H11	119.662
C2	C6	C3	118.918	C2	C6	H12	119.662
C3	C1	C4	122.165	C3	C1	F7	118.918
C3	C6	H12	121.421	C4	C1	F7	118.918
C4	C5	H11	121.421	C5	C2	C6	122.165
C5	C2	F8	118.918	C5	C4	H10	121.421
C6	C2	F8	118.918	C6	C3	H9	121.421

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

using model chemistry: B2PLYP/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	0.412
2	C	0.412
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	C	-0.224
7	F	-0.344
8	F	-0.344
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191

<r²>	255.451
(<r²>)^1/2	15.983

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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