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	hartrees
Energy at 0K	-430.366883
Energy at 298.15K
HF Energy	-430.366883
Nuclear repulsion energy	342.441642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3234	3103	0.00	279.43	0.17	0.30
2	A_g	1688	1620	0.00	5.67	0.62	0.77
3	A_g	1310	1257	0.00	20.59	0.11	0.20
4	A_g	1157	1110	0.00	6.45	0.68	0.81
5	A_g	880	844	0.00	32.49	0.09	0.17
6	A_g	458	439	0.00	4.68	0.47	0.64
7	A_u	962	923	0.00	0.00	0.00	0.00
8	A_u	436	418	0.00	0.00	0.00	0.00
9	B_1g	815	782	0.00	0.44	0.75	0.86
10	B_1u	3220	3089	4.47	0.00	0.00	0.00
11	B_1u	1560	1496	280.13	0.00	0.00	0.00
12	B_1u	1247	1197	165.29	0.00	0.00	0.00
13	B_1u	1027	985	3.23	0.00	0.00	0.00
14	B_1u	756	725	58.90	0.00	0.00	0.00
15	B_2g	934	896	0.00	0.47	0.75	0.86
16	B_2g	710	681	0.00	0.32	0.75	0.86
17	B_2g	385	370	0.00	3.72	0.75	0.86
18	B_2u	3234	3102	0.11	0.00	0.00	0.00
19	B_2u	1458	1399	0.91	0.00	0.00	0.00
20	B_2u	1367	1311	0.33	0.00	0.00	0.00
21	B_2u	1105	1060	15.13	0.00	0.00	0.00
22	B_2u	351	336	4.39	0.00	0.00	0.00
23	B_3g	3222	3091	0.00	125.02	0.75	0.86
24	B_3g	1680	1612	0.00	7.75	0.75	0.86
25	B_3g	1292	1240	0.00	1.65	0.75	0.86
26	B_3g	647	621	0.00	7.67	0.75	0.86
27	B_3g	447	429	0.00	0.08	0.75	0.86
28	B_3u	857	822	89.13	0.00	0.00	0.00
29	B_3u	524	502	18.94	0.00	0.00	0.00
30	B_3u	162	155	1.50	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.708
F8	0.000	-2.708
H9	2.135	1.258
H10	-2.135	1.258
H11	-2.135	-1.258
H12	2.135	-1.258

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7329	1.3840	1.3840	2.3898	2.3898	1.3411	4.0740	2.1377	2.1377	3.3836	3.3836
C2	2.7329		2.3898	2.3898	1.3840	1.3840	4.0740	1.3411	3.3836	3.3836	2.1377	2.1377
C3	1.3840	2.3898		2.4198	2.7901	1.3889	2.3487	3.6107	1.0835	3.3922	3.8733	2.1609
C4	1.3840	2.3898	2.4198		1.3889	2.7901	2.3487	3.6107	3.3922	1.0835	2.1609	3.8733
C5	2.3898	1.3840	2.7901	1.3889		2.4198	3.6107	2.3487	3.8733	2.1609	1.0835	3.3922
C6	2.3898	1.3840	1.3889	2.7901	2.4198		3.6107	2.3487	2.1609	3.8733	3.3922	1.0835
F7	1.3411	4.0740	2.3487	2.3487	3.6107	3.6107		5.4151	2.5803	2.5803	4.5042	4.5042
F8	4.0740	1.3411	3.6107	3.6107	2.3487	2.3487	5.4151		4.5042	4.5042	2.5803	2.5803
H9	2.1377	3.3836	1.0835	3.3922	3.8733	2.1609	2.5803	4.5042		4.2700	4.9566	2.5169
H10	2.1377	3.3836	3.3922	1.0835	2.1609	3.8733	2.5803	4.5042	4.2700		2.5169	4.9566
H11	3.3836	2.1377	3.8733	2.1609	1.0835	3.3922	4.5042	2.5803	4.9566	2.5169		4.2700
H12	3.3836	2.1377	2.1609	3.8733	3.3922	1.0835	4.5042	2.5803	2.5169	4.9566	4.2700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.048	C1	C3	H9	119.581
C1	C4	C5	119.048	C1	C4	H10	119.581
C2	C5	C4	119.048	C2	C5	H11	119.581
C2	C6	C3	119.048	C2	C6	H12	119.581
C3	C1	C4	121.903	C3	C1	F7	119.048
C3	C6	H12	121.371	C4	C1	F7	119.048
C4	C5	H11	121.371	C5	C2	C6	121.903
C5	C2	F8	119.048	C5	C4	H10	121.371
C6	C2	F8	119.048	C6	C3	H9	121.371

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

using model chemistry: PBE1PBE/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	0.244
2	C	0.244
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	F	-0.228
8	F	-0.228
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	253.444
(<r²>)^1/2	15.920

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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