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	hartrees
Energy at 0K	-430.458650
Energy at 298.15K
HF Energy	-430.058696
Nuclear repulsion energy	341.160712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3235	0.00
2	A_g	1661	1661	0.00
3	A_g	1284	1284	0.00
4	A_g	1162	1162	0.00
5	A_g	867	867	0.00
6	A_g	455	455	0.00
7	A_u	943	943	0.00
8	A_u	430	430	0.00
9	B_1g	811	811	0.00
10	B_1u	3220	3220	4.83
11	B_1u	1547	1547	246.43
12	B_1u	1237	1237	176.20
13	B_1u	1027	1027	2.13
14	B_1u	747	747	59.11
15	B_2g	904	904	0.00
16	B_2g	662	662	0.00
17	B_2g	377	377	0.00
18	B_2u	3234	3234	0.69
19	B_2u	1446	1446	0.51
20	B_2u	1354	1354	0.48
21	B_2u	1107	1107	14.30
22	B_2u	346	346	4.69
23	B_3g	3222	3222	0.00
24	B_3g	1657	1657	0.00
25	B_3g	1301	1301	0.00
26	B_3g	647	647	0.00
27	B_3g	445	445	0.00
28	B_3u	845	845	86.54
29	B_3u	516	516	16.23
30	B_3u	160	160	1.63

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.719
F8	0.000	-2.719
H9	2.138	1.261
H10	-2.138	1.261
H11	-2.138	-1.261
H12	2.138	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7395	1.3884	1.3884	2.3974	2.3974	1.3497	4.0892	2.1410	2.1410	3.3900	3.3900
C2	2.7395		2.3974	2.3974	1.3884	1.3884	4.0892	1.3497	3.3900	3.3900	2.1410	2.1410
C3	1.3884	2.3974		2.4292	2.8009	1.3944	2.3589	3.6261	1.0820	3.3998	3.8827	2.1650
C4	1.3884	2.3974	2.4292		1.3944	2.8009	2.3589	3.6261	3.3998	1.0820	2.1650	3.8827
C5	2.3974	1.3884	2.8009	1.3944		2.4292	3.6261	2.3589	3.8827	2.1650	1.0820	3.3998
C6	2.3974	1.3884	1.3944	2.8009	2.4292		3.6261	2.3589	2.1650	3.8827	3.3998	1.0820
F7	1.3497	4.0892	2.3589	2.3589	3.6261	3.6261		5.4389	2.5883	2.5883	4.5183	4.5183
F8	4.0892	1.3497	3.6261	3.6261	2.3589	2.3589	5.4389		4.5183	4.5183	2.5883	2.5883
H9	2.1410	3.3900	1.0820	3.3998	3.8827	2.1650	2.5883	4.5183		4.2764	4.9645	2.5217
H10	2.1410	3.3900	3.3998	1.0820	2.1650	3.8827	2.5883	4.5183	4.2764		2.5217	4.9645
H11	3.3900	2.1410	3.8827	2.1650	1.0820	3.3998	4.5183	2.5883	4.9645	2.5217		4.2764
H12	3.3900	2.1410	2.1650	3.8827	3.3998	1.0820	4.5183	2.5883	2.5217	4.9645	4.2764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.975	C1	C3	H9	119.629
C1	C4	C5	118.975	C1	C4	H10	119.629
C2	C5	C4	118.975	C2	C5	H11	119.629
C2	C6	C3	118.975	C2	C6	H12	119.629
C3	C1	C4	122.049	C3	C1	F7	118.975
C3	C6	H12	121.396	C4	C1	F7	118.975
C4	C5	H11	121.396	C5	C2	C6	122.049
C5	C2	F8	118.975	C5	C4	H10	121.396
C6	C2	F8	118.975	C6	C3	H9	121.396

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

using model chemistry: B2PLYP/6-311G**

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	0.273
2	C	0.273
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	F	-0.274
8	F	-0.274
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127

<r²>	255.609
(<r²>)^1/2	15.988

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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