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	hartrees
Energy at 0K	-428.485218
Energy at 298.15K	-428.489841
Nuclear repulsion energy	342.446613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3164	3104	0.00
2	A_g	1673	1641	0.00
3	A_g	1334	1309	0.00
4	A_g	1121	1100	0.00
5	A_g	878	862	0.00
6	A_g	447	438	0.00
7	A_u	901	884	0.00
8	A_u	423	415	0.00
9	B_1g	774	760	0.00
10	B_1u	3150	3091	3.72
11	B_1u	1546	1517	289.79
12	B_1u	1247	1223	109.56
13	B_1u	1001	982	2.39
14	B_1u	747	733	39.38
15	B_2g	889	873	0.00
16	B_2g	677	664	0.00
17	B_2g	375	368	0.00
18	B_2u	3163	3104	0.07
19	B_2u	1448	1421	0.88
20	B_2u	1415	1389	0.00
21	B_2u	1072	1052	14.77
22	B_2u	343	336	3.12
23	B_3g	3153	3094	0.00
24	B_3g	1657	1626	0.00
25	B_3g	1246	1222	0.00
26	B_3g	630	618	0.00
27	B_3g	432	424	0.00
28	B_3u	814	799	77.27
29	B_3u	503	493	13.68
30	B_3u	159	156	0.79

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		2.7364	1.3862	1.3862	2.3920	2.3920	1.3339	4.0703	2.1469	2.1469	3.3967	3.3967
C2	2.7364		2.3920	2.3920	1.3862	1.3862	4.0703	1.3339	3.3967	3.3967	2.1469	2.1469
C3	1.3862	2.3920		2.4228	2.7925	1.3887	2.3449	3.6060	1.0943	3.4042	3.8865	2.1711
C4	1.3862	2.3920	2.4228		1.3887	2.7925	2.3449	3.6060	3.4042	1.0943	2.1711	3.8865
C5	2.3920	1.3862	2.7925	1.3887		2.4228	3.6060	2.3449	3.8865	2.1711	1.0943	3.4042
C6	2.3920	1.3862	1.3887	2.7925	2.4228		3.6060	2.3449	2.1711	3.8865	3.4042	1.0943
F7	1.3339	4.0703	2.3449	2.3449	3.6060	3.6060		5.4043	2.5809	2.5809	4.5105	4.5105
F8	4.0703	1.3339	3.6060	3.6060	2.3449	2.3449	5.4043		4.5105	4.5105	2.5809	2.5809
H9	2.1469	3.3967	1.0943	3.4042	3.8865	2.1711	2.5809	4.5105		4.2890	4.9806	2.5320
H10	2.1469	3.3967	3.4042	1.0943	2.1711	3.8865	2.5809	4.5105	4.2890		2.5320	4.9806
H11	3.3967	2.1469	3.8865	2.1711	1.0943	3.4042	4.5105	2.5809	4.9806	2.5320		4.2890
H12	3.3967	2.1469	2.1711	3.8865	3.4042	1.0943	4.5105	2.5809	2.5320	4.9806	4.2890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.086	C1	C3	H9	119.419
C1	C4	C5	119.086	C1	C4	H10	119.419
C2	C5	C4	119.086	C2	C5	H11	119.419
C2	C6	C3	119.086	C2	C6	H12	119.419
C3	C1	C4	121.827	C3	C1	F7	119.086
C3	C6	H12	121.495	C4	C1	F7	119.086
C4	C5	H11	121.495	C5	C2	C6	121.827
C5	C2	F8	119.086	C5	C4	H10	121.495
C6	C2	F8	119.086	C6	C3	H9	121.495

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	0.319
2	C	0.319
3	C	-0.220
4	C	-0.220
5	C	-0.220
6	C	-0.220
7	F	-0.232
8	F	-0.232
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176

<r²>	252.490
(<r²>)^1/2	15.890

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)