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	hartrees
Energy at 0K	-428.490566
Energy at 298.15K	-428.495205
Nuclear repulsion energy	342.486836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3102	0.00
2	A_g	1670	1639	0.00
3	A_g	1334	1309	0.00
4	A_g	1110	1089	0.00
5	A_g	877	861	0.00
6	A_g	447	438	0.00
7	A_u	904	887	0.00
8	A_u	423	415	0.00
9	B_1g	773	759	0.00
10	B_1u	3148	3089	2.99
11	B_1u	1541	1512	294.30
12	B_1u	1242	1219	104.50
13	B_1u	994	976	2.21
14	B_1u	746	732	39.32
15	B_2g	887	871	0.00
16	B_2g	676	663	0.00
17	B_2g	375	368	0.00
18	B_2u	3161	3102	0.40
19	B_2u	1445	1418	1.02
20	B_2u	1412	1385	0.02
21	B_2u	1064	1044	14.57
22	B_2u	343	336	3.08
23	B_3g	3151	3092	0.00
24	B_3g	1655	1624	0.00
25	B_3g	1234	1211	0.00
26	B_3g	629	617	0.00
27	B_3g	431	423	0.00
28	B_3u	812	797	74.09
29	B_3u	502	493	13.36
30	B_3u	159	156	0.83

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.211	0.694
C4	-1.211	0.694
C5	-1.211	-0.694
C6	1.211	-0.694
F7	0.000	2.702
F8	0.000	-2.702
H9	2.144	1.266
H10	-2.144	1.266
H11	-2.144	-1.266
H12	2.144	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7360	1.3861	1.3861	2.3917	2.3917	1.3339	4.0698	2.1462	2.1462	3.3962	3.3962
C2	2.7360		2.3917	2.3917	1.3861	1.3861	4.0698	1.3339	3.3962	3.3962	2.1462	2.1462
C3	1.3861	2.3917		2.4227	2.7923	1.3884	2.3448	3.6056	1.0938	3.4035	3.8858	2.1707
C4	1.3861	2.3917	2.4227		1.3884	2.7923	2.3448	3.6056	3.4035	1.0938	2.1707	3.8858
C5	2.3917	1.3861	2.7923	1.3884		2.4227	3.6056	2.3448	3.8858	2.1707	1.0938	3.4035
C6	2.3917	1.3861	1.3884	2.7923	2.4227		3.6056	2.3448	2.1707	3.8858	3.4035	1.0938
F7	1.3339	4.0698	2.3448	2.3448	3.6056	3.6056		5.4037	2.5802	2.5802	4.5100	4.5100
F8	4.0698	1.3339	3.6056	3.6056	2.3448	2.3448	5.4037		4.5100	4.5100	2.5802	2.5802
H9	2.1462	3.3962	1.0938	3.4035	3.8858	2.1707	2.5802	4.5100		4.2875	4.9794	2.5321
H10	2.1462	3.3962	3.4035	1.0938	2.1707	3.8858	2.5802	4.5100	4.2875		2.5321	4.9794
H11	3.3962	2.1462	3.8858	2.1707	1.0938	3.4035	4.5100	2.5802	4.9794	2.5321		4.2875
H12	3.3962	2.1462	2.1707	3.8858	3.4035	1.0938	4.5100	2.5802	2.5321	4.9794	4.2875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.084	C1	C3	H9	119.397
C1	C4	C5	119.084	C1	C4	H10	119.397
C2	C5	C4	119.084	C2	C5	H11	119.397
C2	C6	C3	119.084	C2	C6	H12	119.397
C3	C1	C4	121.833	C3	C1	F7	119.084
C3	C6	H12	121.519	C4	C1	F7	119.084
C4	C5	H11	121.519	C5	C2	C6	121.833
C5	C2	F8	119.084	C5	C4	H10	121.519
C6	C2	F8	119.084	C6	C3	H9	121.519

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

using model chemistry: LSDA/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	0.291
2	C	0.291
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	F	-0.231
8	F	-0.231
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	252.450
(<r²>)^1/2	15.889

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

using model chemistry: LSDA/6-31G**

States and conformations

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