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	hartrees
Energy at 0K	-430.835336
Energy at 298.15K
HF Energy	-430.835336
Nuclear repulsion energy	341.213959

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	3209	3103	0.00	289.39	0.18	0.30
2	A_g	1653	1598	0.00	6.05	0.65	0.79
3	A_g	1274	1231	0.00	20.26	0.11	0.20
4	A_g	1158	1119	0.00	6.65	0.67	0.80
5	A_g	867	838	0.00	32.33	0.09	0.17
6	A_g	456	441	0.00	4.99	0.45	0.62
7	A_u	957	926	0.00	0.00	0.00	0.00
8	A_u	435	421	0.00	0.00	0.00	0.00
9	B_1g	812	785	0.00	0.65	0.75	0.86
10	B_1u	3195	3089	5.76	0.00	0.00	0.00
11	B_1u	1540	1489	241.05	0.00	0.00	0.00
12	B_1u	1229	1188	182.89	0.00	0.00	0.00
13	B_1u	1025	991	1.69	0.00	0.00	0.00
14	B_1u	745	720	63.94	0.00	0.00	0.00
15	B_2g	932	901	0.00	0.62	0.75	0.86
16	B_2g	704	680	0.00	0.29	0.75	0.86
17	B_2g	380	367	0.00	3.73	0.75	0.86
18	B_2u	3209	3102	0.99	0.00	0.00	0.00
19	B_2u	1442	1394	0.54	0.00	0.00	0.00
20	B_2u	1331	1286	0.15	0.00	0.00	0.00
21	B_2u	1105	1068	14.51	0.00	0.00	0.00
22	B_2u	346	334	4.59	0.00	0.00	0.00
23	B_3g	3197	3091	0.00	131.52	0.75	0.86
24	B_3g	1650	1595	0.00	7.98	0.75	0.86
25	B_3g	1298	1255	0.00	1.66	0.75	0.86
26	B_3g	648	626	0.00	7.62	0.75	0.86
27	B_3g	446	432	0.00	0.15	0.75	0.86
28	B_3u	852	824	84.48	0.00	0.00	0.00
29	B_3u	520	503	17.13	0.00	0.00	0.00
30	B_3u	161	155	1.70	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.214	0.696
C4	-1.214	0.696
C5	-1.214	-0.696
C6	1.214	-0.696
F7	0.000	2.720
F8	0.000	-2.720
H9	2.138	1.260
H10	-2.138	1.260
H11	-2.138	-1.260
H12	2.138	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7368	1.3871	1.3871	2.3950	2.3950	1.3520	4.0888	2.1404	2.1404	3.3880	3.3880
C2	2.7368		2.3950	2.3950	1.3871	1.3871	4.0888	1.3520	3.3880	3.3880	2.1404	2.1404
C3	1.3871	2.3950		2.4270	2.7983	1.3929	2.3599	3.6260	1.0825	3.3983	3.8805	2.1638
C4	1.3871	2.3950	2.4270		1.3929	2.7983	2.3599	3.6260	3.3983	1.0825	2.1638	3.8805
C5	2.3950	1.3871	2.7983	1.3929		2.4270	3.6260	2.3599	3.8805	2.1638	1.0825	3.3983
C6	2.3950	1.3871	1.3929	2.7983	2.4270		3.6260	2.3599	2.1638	3.8805	3.3983	1.0825
F7	1.3520	4.0888	2.3599	2.3599	3.6260	3.6260		5.4409	2.5889	2.5889	4.5182	4.5182
F8	4.0888	1.3520	3.6260	3.6260	2.3599	2.3599	5.4409		4.5182	4.5182	2.5889	2.5889
H9	2.1404	3.3880	1.0825	3.3983	3.8805	2.1638	2.5889	4.5182		4.2753	4.9629	2.5202
H10	2.1404	3.3880	3.3983	1.0825	2.1638	3.8805	2.5889	4.5182	4.2753		2.5202	4.9629
H11	3.3880	2.1404	3.8805	2.1638	1.0825	3.3983	4.5182	2.5889	4.9629	2.5202		4.2753
H12	3.3880	2.1404	2.1638	3.8805	3.3983	1.0825	4.5182	2.5889	2.5202	4.9629	4.2753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.975	C1	C3	H9	119.644
C1	C4	C5	118.975	C1	C4	H10	119.644
C2	C5	C4	118.975	C2	C5	H11	119.644
C2	C6	C3	118.975	C2	C6	H12	119.644
C3	C1	C4	122.050	C3	C1	F7	118.975
C3	C6	H12	121.381	C4	C1	F7	118.975
C4	C5	H11	121.381	C5	C2	C6	122.050
C5	C2	F8	118.975	C5	C4	H10	121.381
C6	C2	F8	118.975	C6	C3	H9	121.381

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

using model chemistry: B3LYP/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	0.237
2	C	0.237
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	F	-0.234
8	F	-0.234
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	255.372
(<r²>)^1/2	15.980

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

using model chemistry: B3LYP/6-311G**

States and conformations

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