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	hartrees
Energy at 0K	-430.721360
Energy at 298.15K
HF Energy	-430.721360
Nuclear repulsion energy	338.240565

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	3127	3119	0.00	306.53	0.18	0.30
2	A_g	1586	1582	0.00	6.72	0.65	0.78
3	A_g	1215	1212	0.00	18.31	0.11	0.20
4	A_g	1134	1131	0.00	6.96	0.61	0.76
5	A_g	836	833	0.00	32.81	0.09	0.17
6	A_g	442	441	0.00	5.50	0.44	0.61
7	A_u	902	900	0.00	0.00	0.00	0.00
8	A_u	421	419	0.00	0.00	0.00	0.00
9	B_1g	773	771	0.00	1.35	0.75	0.86
10	B_1u	3113	3105	11.72	0.00	0.00	0.00
11	B_1u	1488	1485	200.65	0.00	0.00	0.00
12	B_1u	1179	1176	188.23	0.00	0.00	0.00
13	B_1u	999	996	0.74	0.00	0.00	0.00
14	B_1u	717	715	65.16	0.00	0.00	0.00
15	B_2g	888	885	0.00	1.23	0.75	0.86
16	B_2g	674	673	0.00	0.27	0.75	0.86
17	B_2g	363	363	0.00	3.70	0.75	0.86
18	B_2u	3126	3118	7.51	0.00	0.00	0.00
19	B_2u	1399	1395	0.38	0.00	0.00	0.00
20	B_2u	1307	1304	0.00	0.00	0.00	0.00
21	B_2u	1082	1079	14.51	0.00	0.00	0.00
22	B_2u	333	332	4.06	0.00	0.00	0.00
23	B_3g	3114	3107	0.00	142.34	0.75	0.86
24	B_3g	1585	1581	0.00	6.60	0.75	0.86
25	B_3g	1270	1267	0.00	1.93	0.75	0.86
26	B_3g	630	628	0.00	7.77	0.75	0.86
27	B_3g	432	431	0.00	0.27	0.75	0.86
28	B_3u	813	811	82.97	0.00	0.00	0.00
29	B_3u	498	497	16.88	0.00	0.00	0.00
30	B_3u	154	153	1.33	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.223	0.701
C4	-1.223	0.701
C5	-1.223	-0.701
C6	1.223	-0.701
F7	0.000	2.747
F8	0.000	-2.747
H9	2.155	1.268
H10	-2.155	1.268
H11	-2.155	-1.268
H12	2.155	-1.268

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7566	1.3977	1.3977	2.4126	2.4126	1.3692	4.1258	2.1574	2.1574	3.4122	3.4122
C2	2.7566		2.4126	2.4126	1.3977	1.3977	4.1258	1.3692	3.4122	3.4122	2.1574	2.1574
C3	1.3977	2.4126		2.4457	2.8195	1.4029	2.3836	3.6593	1.0903	3.4245	3.9095	2.1784
C4	1.3977	2.4126	2.4457		1.4029	2.8195	2.3836	3.6593	3.4245	1.0903	2.1784	3.9095
C5	2.4126	1.3977	2.8195	1.4029		2.4457	3.6593	2.3836	3.9095	2.1784	1.0903	3.4245
C6	2.4126	1.3977	1.4029	2.8195	2.4457		3.6593	2.3836	2.1784	3.9095	3.4245	1.0903
F7	1.3692	4.1258	2.3836	2.3836	3.6593	3.6593		5.4949	2.6138	2.6138	4.5567	4.5567
F8	4.1258	1.3692	3.6593	3.6593	2.3836	2.3836	5.4949		4.5567	4.5567	2.6138	2.6138
H9	2.1574	3.4122	1.0903	3.4245	3.9095	2.1784	2.6138	4.5567		4.3092	4.9996	2.5352
H10	2.1574	3.4122	3.4245	1.0903	2.1784	3.9095	2.6138	4.5567	4.3092		2.5352	4.9996
H11	3.4122	2.1574	3.9095	2.1784	1.0903	3.4245	4.5567	2.6138	4.9996	2.5352		4.3092
H12	3.4122	2.1574	2.1784	3.9095	3.4245	1.0903	4.5567	2.6138	2.5352	4.9996	4.3092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.965	C1	C3	H9	119.750
C1	C4	C5	118.965	C1	C4	H10	119.750
C2	C5	C4	118.965	C2	C5	H11	119.750
C2	C6	C3	118.965	C2	C6	H12	119.750
C3	C1	C4	122.070	C3	C1	F7	118.965
C3	C6	H12	121.285	C4	C1	F7	118.965
C4	C5	H11	121.285	C5	C2	C6	122.070
C5	C2	F8	118.965	C5	C4	H10	121.285
C6	C2	F8	118.965	C6	C3	H9	121.285

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

using model chemistry: BLYP/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	0.295
2	C	0.295
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	F	-0.218
8	F	-0.218
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202

<r²>	259.525
(<r²>)^1/2	16.110

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

using model chemistry: BLYP/6-311G*

States and conformations

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