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	hartrees
Energy at 0K	-430.553329
Energy at 298.15K
HF Energy	-430.553329
Nuclear repulsion energy	341.339716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3103	0.00
2	A_g	1689	1615	0.00
3	A_g	1319	1262	0.00
4	A_g	1171	1120	0.00
5	A_g	880	842	0.00
6	A_g	455	435	0.00
7	A_u	948	907	0.00
8	A_u	433	415	0.00
9	B_1g	812	777	0.00
10	B_1u	3229	3089	6.96
11	B_1u	1570	1502	255.49
12	B_1u	1264	1209	154.94
13	B_1u	1031	987	2.61
14	B_1u	754	721	49.28
15	B_2g	928	888	0.00
16	B_2g	691	662	0.00
17	B_2g	382	365	0.00
18	B_2u	3243	3102	2.00
19	B_2u	1464	1400	0.67
20	B_2u	1372	1313	0.46
21	B_2u	1116	1067	13.25
22	B_2u	349	334	3.83
23	B_3g	3231	3091	0.00
24	B_3g	1675	1602	0.00
25	B_3g	1307	1250	0.00
26	B_3g	646	618	0.00
27	B_3g	446	426	0.00
28	B_3u	844	808	85.20
29	B_3u	518	496	10.62
30	B_3u	162	155	1.31

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.716
F8	0.000	-2.716
H9	2.142	1.260
H10	-2.142	1.260
H11	-2.142	-1.260
H12	2.142	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7418	1.3892	1.3892	2.3978	2.3978	1.3450	4.0868	2.1446	2.1446	3.3928	3.3928
C2	2.7418		2.3978	2.3978	1.3892	1.3892	4.0868	1.3450	3.3928	3.3928	2.1446	2.1446
C3	1.3892	2.3978		2.4292	2.8003	1.3931	2.3565	3.6221	1.0852	3.4034	3.8852	2.1654
C4	1.3892	2.3978	2.4292		1.3931	2.8003	2.3565	3.6221	3.4034	1.0852	2.1654	3.8852
C5	2.3978	1.3892	2.8003	1.3931		2.4292	3.6221	2.3565	3.8852	2.1654	1.0852	3.4034
C6	2.3978	1.3892	1.3931	2.8003	2.4292		3.6221	2.3565	2.1654	3.8852	3.4034	1.0852
F7	1.3450	4.0868	2.3565	2.3565	3.6221	3.6221		5.4317	2.5896	2.5896	4.5164	4.5164
F8	4.0868	1.3450	3.6221	3.6221	2.3565	2.3565	5.4317		4.5164	4.5164	2.5896	2.5896
H9	2.1446	3.3928	1.0852	3.4034	3.8852	2.1654	2.5896	4.5164		4.2836	4.9702	2.5207
H10	2.1446	3.3928	3.4034	1.0852	2.1654	3.8852	2.5896	4.5164	4.2836		2.5207	4.9702
H11	3.3928	2.1446	3.8852	2.1654	1.0852	3.4034	4.5164	2.5896	4.9702	2.5207		4.2836
H12	3.3928	2.1446	2.1654	3.8852	3.4034	1.0852	4.5164	2.5896	2.5207	4.9702	4.2836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.041	C1	C3	H9	119.656
C1	C4	C5	119.041	C1	C4	H10	119.656
C2	C5	C4	119.041	C2	C5	H11	119.656
C2	C6	C3	119.041	C2	C6	H12	119.656
C3	C1	C4	121.919	C3	C1	F7	119.041
C3	C6	H12	121.303	C4	C1	F7	119.041
C4	C5	H11	121.303	C5	C2	C6	121.919
C5	C2	F8	119.041	C5	C4	H10	121.303
C6	C2	F8	119.041	C6	C3	H9	121.303

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

using model chemistry: B3PW91/6-31G*

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	0.386
2	C	0.386
3	C	-0.235
4	C	-0.235
5	C	-0.235
6	C	-0.235
7	F	-0.297
8	F	-0.297
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

<r²>	254.255
(<r²>)^1/2	15.945

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

using model chemistry: B3PW91/6-31G*

States and conformations

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