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	hartrees
Energy at 0K	-430.239829
Energy at 298.15K
HF Energy	-430.239829
Nuclear repulsion energy	339.080671

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	3162	3119	0.00	287.86	0.16	0.27
2	A_g	1626	1603	0.00	7.49	0.69	0.82
3	A_g	1276	1259	0.00	13.61	0.18	0.31
4	A_g	1126	1111	0.00	9.76	0.69	0.82
5	A_g	854	842	0.00	33.98	0.10	0.17
6	A_g	442	436	0.00	4.65	0.45	0.62
7	A_u	904	891	0.00	0.00	0.00	0.00
8	A_u	419	413	0.00	0.00	0.00	0.00
9	B_1g	774	764	0.00	6.53	0.75	0.86
10	B_1u	3148	3105	6.76	0.00	0.00	0.00
11	B_1u	1510	1489	238.65	0.00	0.00	0.00
12	B_1u	1218	1201	144.29	0.00	0.00	0.00
13	B_1u	994	981	1.65	0.00	0.00	0.00
14	B_1u	731	721	45.95	0.00	0.00	0.00
15	B_2g	884	872	0.00	3.51	0.75	0.86
16	B_2g	661	652	0.00	0.16	0.75	0.86
17	B_2g	367	362	0.00	3.94	0.75	0.86
18	B_2u	3162	3118	1.49	0.00	0.00	0.00
19	B_2u	1414	1395	0.94	0.00	0.00	0.00
20	B_2u	1362	1343	0.11	0.00	0.00	0.00
21	B_2u	1076	1061	13.12	0.00	0.00	0.00
22	B_2u	337	333	3.02	0.00	0.00	0.00
23	B_3g	3150	3107	0.00	133.70	0.75	0.86
24	B_3g	1615	1593	0.00	6.02	0.75	0.86
25	B_3g	1252	1235	0.00	2.87	0.75	0.86
26	B_3g	625	617	0.00	7.87	0.75	0.86
27	B_3g	430	424	0.00	0.15	0.75	0.86
28	B_3u	803	792	70.02	0.00	0.00	0.00
29	B_3u	497	490	10.32	0.00	0.00	0.00
30	B_3u	155	153	0.95	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	0.000	-1.379
C3	1.223	0.700
C4	-1.223	0.700
C5	-1.223	-0.700
C6	1.223	-0.700
F7	0.000	2.734
F8	0.000	-2.734
H9	2.156	1.269
H10	-2.156	1.269
H11	-2.156	-1.269
H12	2.156	-1.269

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7581	1.3984	1.3984	2.4124	2.4124	1.3553	4.1134	2.1584	2.1584	3.4143	3.4143
C2	2.7581		2.4124	2.4124	1.3984	1.3984	4.1134	1.3553	3.4143	3.4143	2.1584	2.1584
C3	1.3984	2.4124		2.4455	2.8184	1.4010	2.3731	3.6460	1.0923	3.4258	3.9104	2.1791
C4	1.3984	2.4124	2.4455		1.4010	2.8184	2.3731	3.6460	3.4258	1.0923	2.1791	3.9104
C5	2.4124	1.3984	2.8184	1.4010		2.4455	3.6460	2.3731	3.9104	2.1791	1.0923	3.4258
C6	2.4124	1.3984	1.4010	2.8184	2.4455		3.6460	2.3731	2.1791	3.9104	3.4258	1.0923
F7	1.3553	4.1134	2.3731	2.3731	3.6460	3.6460		5.4687	2.6066	2.6066	4.5466	4.5466
F8	4.1134	1.3553	3.6460	3.6460	2.3731	2.3731	5.4687		4.5466	4.5466	2.6066	2.6066
H9	2.1584	3.4143	1.0923	3.4258	3.9104	2.1791	2.6066	4.5466		4.3112	5.0026	2.5376
H10	2.1584	3.4143	3.4258	1.0923	2.1791	3.9104	2.6066	4.5466	4.3112		2.5376	5.0026
H11	3.4143	2.1584	3.9104	2.1791	1.0923	3.4258	4.5466	2.6066	5.0026	2.5376		4.3112
H12	3.4143	2.1584	2.1791	3.9104	3.4258	1.0923	4.5466	2.6066	2.5376	5.0026	4.3112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.028	C1	C3	H9	119.621
C1	C4	C5	119.028	C1	C4	H10	119.621
C2	C5	C4	119.028	C2	C5	H11	119.621
C2	C6	C3	119.028	C2	C6	H12	119.621
C3	C1	C4	121.944	C3	C1	F7	119.028
C3	C6	H12	121.351	C4	C1	F7	119.028
C4	C5	H11	121.351	C5	C2	C6	121.944
C5	C2	F8	119.028	C5	C4	H10	121.351
C6	C2	F8	119.028	C6	C3	H9	121.351

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

using model chemistry: PBEPBEultrafine/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	0.326
2	C	0.326
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	F	-0.263
8	F	-0.263
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	257.239
(<r²>)^1/2	16.039

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

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

States and conformations

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