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	hartrees
Energy at 0K	-428.518237
Energy at 298.15K	-428.522860
Nuclear repulsion energy	341.955140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3111	0.00
2	A_g	1652	1627	0.00
3	A_g	1296	1276	0.00
4	A_g	1111	1094	0.00
5	A_g	870	857	0.00
6	A_g	445	438	0.00
7	A_u	912	898	0.00
8	A_u	421	415	0.00
9	B_1g	772	760	0.00
10	B_1u	3145	3098	2.18
11	B_1u	1518	1496	317.47
12	B_1u	1211	1193	157.55
13	B_1u	996	981	4.82
14	B_1u	739	727	53.94
15	B_2g	898	884	0.00
16	B_2g	676	666	0.00
17	B_2g	366	361	0.00
18	B_2u	3157	3110	1.65
19	B_2u	1436	1414	0.52
20	B_2u	1414	1393	0.66
21	B_2u	1066	1050	13.74
22	B_2u	341	336	4.21
23	B_3g	3147	3100	0.00
24	B_3g	1654	1629	0.00
25	B_3g	1238	1220	0.00
26	B_3g	626	617	0.00
27	B_3g	431	424	0.00
28	B_3u	819	807	86.82
29	B_3u	498	490	22.27
30	B_3u	155	153	1.40

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.214	0.695
C4	-1.214	0.695
C5	-1.214	-0.695
C6	1.214	-0.695
F7	0.000	2.706
F8	0.000	-2.706
H9	2.146	1.268
H10	-2.146	1.268
H11	-2.146	-1.268
H12	2.146	-1.268

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7254	1.3855	1.3855	2.3893	2.3893	1.3436	4.0690	2.1484	2.1484	3.3954	3.3954
C2	2.7254		2.3893	2.3893	1.3855	1.3855	4.0690	1.3436	3.3954	3.3954	2.1484	2.1484
C3	1.3855	2.3893		2.4281	2.7980	1.3904	2.3492	3.6117	1.0943	3.4089	3.8919	2.1735
C4	1.3855	2.3893	2.4281		1.3904	2.7980	2.3492	3.6117	3.4089	1.0943	2.1735	3.8919
C5	2.3893	1.3855	2.7980	1.3904		2.4281	3.6117	2.3492	3.8919	2.1735	1.0943	3.4089
C6	2.3893	1.3855	1.3904	2.7980	2.4281		3.6117	2.3492	2.1735	3.8919	3.4089	1.0943
F7	1.3436	4.0690	2.3492	2.3492	3.6117	3.6117		5.4127	2.5836	2.5836	4.5171	4.5171
F8	4.0690	1.3436	3.6117	3.6117	2.3492	2.3492	5.4127		4.5171	4.5171	2.5836	2.5836
H9	2.1484	3.3954	1.0943	3.4089	3.8919	2.1735	2.5836	4.5171		4.2927	4.9861	2.5364
H10	2.1484	3.3954	3.4089	1.0943	2.1735	3.8919	2.5836	4.5171	4.2927		2.5364	4.9861
H11	3.3954	2.1484	3.8919	2.1735	1.0943	3.4089	4.5171	2.5836	4.9861	2.5364		4.2927
H12	3.3954	2.1484	2.1735	3.8919	3.4089	1.0943	4.5171	2.5836	2.5364	4.9861	4.2927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.803	C1	C3	H9	119.620
C1	C4	C5	118.803	C1	C4	H10	119.620
C2	C5	C4	118.803	C2	C5	H11	119.620
C2	C6	C3	118.803	C2	C6	H12	119.620
C3	C1	C4	122.394	C3	C1	F7	118.803
C3	C6	H12	121.577	C4	C1	F7	118.803
C4	C5	H11	121.577	C5	C2	C6	122.394
C5	C2	F8	118.803	C5	C4	H10	121.577
C6	C2	F8	118.803	C6	C3	H9	121.577

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

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

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	-0.035
2	C	-0.035
3	C	-0.010
4	C	-0.010
5	C	-0.010
6	C	-0.010
7	F	-0.303
8	F	-0.303
9	H	0.178
10	H	0.178
11	H	0.178
12	H	0.178

<r²>	254.225
(<r²>)^1/2	15.944

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

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

States and conformations

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