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	hartrees
Energy at 0K	-430.462719
Energy at 298.15K
HF Energy	-430.462719
Nuclear repulsion energy	338.531148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3130	0.00
2	A_g	1682	1611	0.00
3	A_g	1290	1235	0.00
4	A_g	1195	1145	0.00
5	A_g	872	835	0.00
6	A_g	457	438	0.00
7	A_u	993	951	0.00
8	A_u	446	427	0.00
9	B_1g	842	806	0.00
10	B_1u	3252	3114	3.84
11	B_1u	1570	1503	184.52
12	B_1u	1248	1195	114.14
13	B_1u	1049	1005	3.78
14	B_1u	740	708	48.43
15	B_2g	969	928	0.00
16	B_2g	706	676	0.00
17	B_2g	377	361	0.00
18	B_2u	3267	3129	0.66
19	B_2u	1465	1403	0.11
20	B_2u	1396	1337	0.05
21	B_2u	1137	1089	12.55
22	B_2u	334	320	6.60
23	B_3g	3253	3116	0.00
24	B_3g	1680	1608	0.00
25	B_3g	1337	1281	0.00
26	B_3g	658	630	0.00
27	B_3g	437	418	0.00
28	B_3u	864	828	115.10
29	B_3u	517	495	13.20
30	B_3u	161	154	3.25

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.219	0.698
C4	-1.219	0.698
C5	-1.219	-0.698
C6	1.219	-0.698
F7	0.000	2.753
F8	0.000	-2.753
H9	2.144	1.261
H10	-2.144	1.261
H11	-2.144	-1.261
H12	2.144	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7325	1.3903	1.3903	2.3978	2.3978	1.3871	4.1196	2.1468	2.1468	3.3915	3.3915
C2	2.7325		2.3978	2.3978	1.3903	1.3903	4.1196	1.3871	3.3915	3.3915	2.1468	2.1468
C3	1.3903	2.3978		2.4388	2.8104	1.3966	2.3896	3.6607	1.0828	3.4105	3.8929	2.1669
C4	1.3903	2.3978	2.4388		1.3966	2.8104	2.3896	3.6607	3.4105	1.0828	2.1669	3.8929
C5	2.3978	1.3903	2.8104	1.3966		2.4388	3.6607	2.3896	3.8929	2.1669	1.0828	3.4105
C6	2.3978	1.3903	1.3966	2.8104	2.4388		3.6607	2.3896	2.1669	3.8929	3.4105	1.0828
F7	1.3871	4.1196	2.3896	2.3896	3.6607	3.6607		5.5067	2.6123	2.6123	4.5515	4.5515
F8	4.1196	1.3871	3.6607	3.6607	2.3896	2.3896	5.5067		4.5515	4.5515	2.6123	2.6123
H9	2.1468	3.3915	1.0828	3.4105	3.8929	2.1669	2.6123	4.5515		4.2886	4.9755	2.5227
H10	2.1468	3.3915	3.4105	1.0828	2.1669	3.8929	2.6123	4.5515	4.2886		2.5227	4.9755
H11	3.3915	2.1468	3.8929	2.1669	1.0828	3.4105	4.5515	2.6123	4.9755	2.5227		4.2886
H12	3.3915	2.1468	2.1669	3.8929	3.4105	1.0828	4.5515	2.6123	2.5227	4.9755	4.2886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.713	C1	C3	H9	119.955
C1	C4	C5	118.713	C1	C4	H10	119.955
C2	C5	C4	118.713	C2	C5	H11	119.955
C2	C6	C3	118.713	C2	C6	H12	119.955
C3	C1	C4	122.574	C3	C1	F7	118.713
C3	C6	H12	121.332	C4	C1	F7	118.713
C4	C5	H11	121.332	C5	C2	C6	122.574
C5	C2	F8	118.713	C5	C4	H10	121.332
C6	C2	F8	118.713	C6	C3	H9	121.332

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	0.294
2	C	0.294
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	F	-0.336
8	F	-0.336
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	259.125
(<r²>)^1/2	16.097

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)