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	hartrees
Energy at 0K	-430.445094
Energy at 298.15K
HF Energy	-430.051486
Nuclear repulsion energy	341.109308

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	3237	3237	0.00	277.71	0.18	0.30
2	A_g	1666	1666	0.00	5.70	0.63	0.78
3	A_g	1284	1284	0.00	19.19	0.12	0.21
4	A_g	1171	1171	0.00	6.15	0.66	0.79
5	A_g	868	868	0.00	31.98	0.09	0.17
6	A_g	456	456	0.00	5.03	0.46	0.63
7	A_u	930	930	0.00	0.00	0.00	0.00
8	A_u	431	431	0.00	0.00	0.00	0.00
9	B_1g	808	808	0.00	0.66	0.75	0.86
10	B_1u	3222	3222	7.13	0.00	0.00	0.00
11	B_1u	1555	1555	245.56	0.00	0.00	0.00
12	B_1u	1239	1239	178.53	0.00	0.00	0.00
13	B_1u	1032	1032	2.22	0.00	0.00	0.00
14	B_1u	747	747	60.24	0.00	0.00	0.00
15	B_2g	900	900	0.00	0.67	0.75	0.86
16	B_2g	671	671	0.00	0.50	0.75	0.86
17	B_2g	378	378	0.00	3.56	0.75	0.86
18	B_2u	3236	3236	2.77	0.00	0.00	0.00
19	B_2u	1453	1453	0.34	0.00	0.00	0.00
20	B_2u	1355	1355	0.33	0.00	0.00	0.00
21	B_2u	1114	1114	14.66	0.00	0.00	0.00
22	B_2u	346	346	4.83	0.00	0.00	0.00
23	B_3g	3224	3224	0.00	125.76	0.75	0.86
24	B_3g	1659	1659	0.00	7.41	0.75	0.86
25	B_3g	1312	1312	0.00	1.45	0.75	0.86
26	B_3g	648	648	0.00	7.57	0.75	0.86
27	B_3g	445	445	0.00	0.14	0.75	0.86
28	B_3u	846	846	95.42	0.00	0.00	0.00
29	B_3u	516	516	17.57	0.00	0.00	0.00
30	B_3u	161	161	1.54	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.720
F8	0.000	-2.720
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7402	1.3884	1.3884	2.3977	2.3977	1.3499	4.0901	2.1422	2.1422	3.3906	3.3906
C2	2.7402		2.3977	2.3977	1.3884	1.3884	4.0901	1.3499	3.3906	3.3906	2.1422	2.1422
C3	1.3884	2.3977		2.4290	2.8009	1.3945	2.3593	3.6266	1.0828	3.4008	3.8834	2.1650
C4	1.3884	2.3977	2.4290		1.3945	2.8009	2.3593	3.6266	3.4008	1.0828	2.1650	3.8834
C5	2.3977	1.3884	2.8009	1.3945		2.4290	3.6266	2.3593	3.8834	2.1650	1.0828	3.4008
C6	2.3977	1.3884	1.3945	2.8009	2.4290		3.6266	2.3593	2.1650	3.8834	3.4008	1.0828
F7	1.3499	4.0901	2.3593	2.3593	3.6266	3.6266		5.4399	2.5899	2.5899	4.5188	4.5188
F8	4.0901	1.3499	3.6266	3.6266	2.3593	2.3593	5.4399		4.5188	4.5188	2.5899	2.5899
H9	2.1422	3.3906	1.0828	3.4008	3.8834	2.1650	2.5899	4.5188		4.2788	4.9660	2.5205
H10	2.1422	3.3906	3.4008	1.0828	2.1650	3.8834	2.5899	4.5188	4.2788		2.5205	4.9660
H11	3.3906	2.1422	3.8834	2.1650	1.0828	3.4008	4.5188	2.5899	4.9660	2.5205		4.2788
H12	3.3906	2.1422	2.1650	3.8834	3.4008	1.0828	4.5188	2.5899	2.5205	4.9660	4.2788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.987	C1	C3	H9	119.683
C1	C4	C5	118.987	C1	C4	H10	119.683
C2	C5	C4	118.987	C2	C5	H11	119.683
C2	C6	C3	118.987	C2	C6	H12	119.683
C3	C1	C4	122.026	C3	C1	F7	118.987
C3	C6	H12	121.330	C4	C1	F7	118.987
C4	C5	H11	121.330	C5	C2	C6	122.026
C5	C2	F8	118.987	C5	C4	H10	121.330
C6	C2	F8	118.987	C6	C3	H9	121.330

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

using model chemistry: B2PLYP/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	0.323
2	C	0.323
3	C	-0.268
4	C	-0.268
5	C	-0.268
6	C	-0.268
7	F	-0.244
8	F	-0.244
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

<r²>	255.577
(<r²>)^1/2	15.987

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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