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	hartrees
Energy at 0K	-430.720166
Energy at 298.15K
HF Energy	-430.720166
Nuclear repulsion energy	340.772719

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	3229	3102	0.00	275.40	0.16	0.27
2	A_g	1671	1606	0.00	7.44	0.70	0.82
3	A_g	1302	1251	0.00	14.88	0.17	0.29
4	A_g	1162	1117	0.00	9.43	0.70	0.82
5	A_g	875	841	0.00	32.50	0.10	0.18
6	A_g	455	437	0.00	4.53	0.45	0.62
7	A_u	950	912	0.00	0.00	0.00	0.00
8	A_u	435	418	0.00	0.00	0.00	0.00
9	B_1g	813	781	0.00	5.81	0.75	0.86
10	B_1u	3215	3089	6.78	0.00	0.00	0.00
11	B_1u	1557	1496	236.33	0.00	0.00	0.00
12	B_1u	1254	1205	161.19	0.00	0.00	0.00
13	B_1u	1027	986	1.39	0.00	0.00	0.00
14	B_1u	749	720	50.86	0.00	0.00	0.00
15	B_2g	927	891	0.00	3.18	0.75	0.86
16	B_2g	688	661	0.00	0.15	0.75	0.86
17	B_2g	380	365	0.00	4.10	0.75	0.86
18	B_2u	3228	3101	2.09	0.00	0.00	0.00
19	B_2u	1453	1396	0.58	0.00	0.00	0.00
20	B_2u	1350	1297	0.46	0.00	0.00	0.00
21	B_2u	1108	1065	12.45	0.00	0.00	0.00
22	B_2u	347	333	3.97	0.00	0.00	0.00
23	B_3g	3217	3091	0.00	128.49	0.75	0.86
24	B_3g	1662	1596	0.00	7.64	0.75	0.86
25	B_3g	1300	1249	0.00	2.37	0.75	0.86
26	B_3g	648	622	0.00	7.55	0.75	0.86
27	B_3g	446	428	0.00	0.14	0.75	0.86
28	B_3u	842	809	71.15	0.00	0.00	0.00
29	B_3u	518	498	8.27	0.00	0.00	0.00
30	B_3u	162	156	1.52	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.371
C2	0.000	-1.371
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.722
F8	0.000	-2.722
H9	2.142	1.262
H10	-2.142	1.262
H11	-2.142	-1.262
H12	2.142	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7422	1.3907	1.3907	2.3999	2.3999	1.3504	4.0926	2.1449	2.1449	3.3947	3.3947
C2	2.7422		2.3999	2.3999	1.3907	1.3907	4.0926	1.3504	3.3947	3.3947	2.1449	2.1449
C3	1.3907	2.3999		2.4334	2.8050	1.3951	2.3615	3.6291	1.0842	3.4060	3.8889	2.1675
C4	1.3907	2.3999	2.4334		1.3951	2.8050	2.3615	3.6291	3.4060	1.0842	2.1675	3.8889
C5	2.3999	1.3907	2.8050	1.3951		2.4334	3.6291	2.3615	3.8889	2.1675	1.0842	3.4060
C6	2.3999	1.3907	1.3951	2.8050	2.4334		3.6291	2.3615	2.1675	3.8889	3.4060	1.0842
F7	1.3504	4.0926	2.3615	2.3615	3.6291	3.6291		5.4430	2.5918	2.5918	4.5233	4.5233
F8	4.0926	1.3504	3.6291	3.6291	2.3615	2.3615	5.4430		4.5233	4.5233	2.5918	2.5918
H9	2.1449	3.3947	1.0842	3.4060	3.8889	2.1675	2.5918	4.5233		4.2843	4.9729	2.5249
H10	2.1449	3.3947	3.4060	1.0842	2.1675	3.8889	2.5918	4.5233	4.2843		2.5249	4.9729
H11	3.3947	2.1449	3.8889	2.1675	1.0842	3.4060	4.5233	2.5918	4.9729	2.5249		4.2843
H12	3.3947	2.1449	2.1675	3.8889	3.4060	1.0842	4.5233	2.5918	2.5249	4.9729	4.2843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.968	C1	C3	H9	119.633
C1	C4	C5	118.968	C1	C4	H10	119.633
C2	C5	C4	118.968	C2	C5	H11	119.633
C2	C6	C3	118.968	C2	C6	H12	119.633
C3	C1	C4	122.064	C3	C1	F7	118.968
C3	C6	H12	121.399	C4	C1	F7	118.968
C4	C5	H11	121.399	C5	C2	C6	122.064
C5	C2	F8	118.968	C5	C4	H10	121.399
C6	C2	F8	118.968	C6	C3	H9	121.399

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

using model chemistry: B3LYPultrafine/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	0.352
2	C	0.352
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	F	-0.298
8	F	-0.298
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111

<r²>	255.198
(<r²>)^1/2	15.975

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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