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	hartrees
Energy at 0K	-428.410930
Energy at 298.15K
HF Energy	-428.410930
Nuclear repulsion energy	344.238404

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	3394	3064	0.00	258.08	0.15	0.27
2	A_g	1827	1649	0.00	4.35	0.74	0.85
3	A_g	1404	1267	0.00	18.19	0.17	0.30
4	A_g	1252	1130	0.00	8.62	0.73	0.84
5	A_g	935	844	0.00	32.04	0.10	0.18
6	A_g	489	441	0.00	4.34	0.48	0.65
7	A_u	1083	977	0.00	0.00	0.00	0.00
8	A_u	476	430	0.00	0.00	0.75	0.86
9	B_1g	919	830	0.00	3.06	0.75	0.86
10	B_1u	3378	3049	7.18	0.00	0.00	0.00
11	B_1u	1696	1531	291.86	0.00	0.00	0.00
12	B_1u	1362	1229	183.52	0.00	0.00	0.00
13	B_1u	1107	999	2.24	0.00	0.00	0.00
14	B_1u	805	727	60.89	0.00	0.00	0.00
15	B_2g	1052	949	0.00	1.61	0.75	0.86
16	B_2g	768	693	0.00	0.15	0.75	0.86
17	B_2g	420	379	0.00	4.72	0.75	0.86
18	B_2u	3394	3063	3.51	0.00	0.15	0.27
19	B_2u	1569	1416	0.18	0.00	0.00	0.00
20	B_2u	1276	1152	0.84	0.00	0.00	0.00
21	B_2u	1164	1051	19.38	0.00	0.00	0.00
22	B_2u	375	339	5.96	0.00	0.00	0.00
23	B_3g	3380	3051	0.00	118.89	0.75	0.86
24	B_3g	1810	1634	0.00	13.08	0.75	0.86
25	B_3g	1414	1277	0.00	1.16	0.75	0.86
26	B_3g	699	631	0.00	7.10	0.75	0.86
27	B_3g	484	437	0.00	0.03	0.75	0.86
28	B_3u	950	858	108.02	0.00	0.00	0.00
29	B_3u	573	518	8.75	0.00	0.00	0.00
30	B_3u	180	162	2.66	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.360
C2	0.000	-1.360
C3	1.206	0.693
C4	-1.206	0.693
C5	-1.206	-0.693
C6	1.206	-0.693
F7	0.000	2.691
F8	0.000	-2.691
H9	2.123	1.251
H10	-2.123	1.251
H11	-2.123	-1.251
H12	2.123	-1.251

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7198	1.3781	1.3781	2.3804	2.3804	1.3311	4.0509	2.1255	2.1255	3.3651	3.3651
C2	2.7198		2.3804	2.3804	1.3781	1.3781	4.0509	1.3311	3.3651	3.3651	2.1255	2.1255
C3	1.3781	2.3804		2.4114	2.7808	1.3851	2.3340	3.5919	1.0738	3.3749	3.8544	2.1492
C4	1.3781	2.3804	2.4114		1.3851	2.7808	2.3340	3.5919	3.3749	1.0738	2.1492	3.8544
C5	2.3804	1.3781	2.7808	1.3851		2.4114	3.5919	2.3340	3.8544	2.1492	1.0738	3.3749
C6	2.3804	1.3781	1.3851	2.7808	2.4114		3.5919	2.3340	2.1492	3.8544	3.3749	1.0738
F7	1.3311	4.0509	2.3340	2.3340	3.5919	3.5919		5.3820	2.5649	2.5649	4.4774	4.4774
F8	4.0509	1.3311	3.5919	3.5919	2.3340	2.3340	5.3820		4.4774	4.4774	2.5649	2.5649
H9	2.1255	3.3651	1.0738	3.3749	3.8544	2.1492	2.5649	4.4774		4.2454	4.9280	2.5025
H10	2.1255	3.3651	3.3749	1.0738	2.1492	3.8544	2.5649	4.4774	4.2454		2.5025	4.9280
H11	3.3651	2.1255	3.8544	2.1492	1.0738	3.3749	4.4774	2.5649	4.9280	2.5025		4.2454
H12	3.3651	2.1255	2.1492	3.8544	3.3749	1.0738	4.4774	2.5649	2.5025	4.9280	4.2454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.966	C1	C3	H9	119.680
C1	C4	C5	118.966	C1	C4	H10	119.680
C2	C5	C4	118.966	C2	C5	H11	119.680
C2	C6	C3	118.966	C2	C6	H12	119.680
C3	C1	C4	122.068	C3	C1	F7	118.966
C3	C6	H12	121.354	C4	C1	F7	118.966
C4	C5	H11	121.354	C5	C2	C6	122.068
C5	C2	F8	118.966	C5	C4	H10	121.354
C6	C2	F8	118.966	C6	C3	H9	121.354

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

using model chemistry: HF/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	0.436
2	C	0.436
3	C	-0.205
4	C	-0.205
5	C	-0.205
6	C	-0.205
7	F	-0.389
8	F	-0.389
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182

<r²>	251.184
(<r²>)^1/2	15.849

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

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

States and conformations

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