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	hartrees
Energy at 0K	-428.501126
Energy at 298.15K
HF Energy	-428.501126
Nuclear repulsion energy	344.615184

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	3386	3063	0.00	261.26	0.18	0.31
2	A_g	1817	1643	0.00	3.31	0.72	0.84
3	A_g	1387	1255	0.00	22.36	0.12	0.22
4	A_g	1254	1134	0.00	6.23	0.73	0.84
5	A_g	927	839	0.00	32.58	0.09	0.17
6	A_g	489	442	0.00	4.75	0.49	0.66
7	A_u	1075	972	0.00	0.00	0.00	0.00
8	A_u	475	430	0.00	0.00	0.75	0.86
9	B_1g	913	826	0.00	0.07	0.75	0.86
10	B_1u	3370	3047	10.69	0.00	0.00	0.00
11	B_1u	1688	1526	293.77	0.00	0.00	0.00
12	B_1u	1349	1220	212.75	0.00	0.00	0.00
13	B_1u	1105	999	2.68	0.00	0.00	0.00
14	B_1u	802	726	69.16	0.00	0.00	0.00
15	B_2g	1050	950	0.00	0.13	0.75	0.86
16	B_2g	778	704	0.00	0.36	0.75	0.86
17	B_2g	421	381	0.00	4.15	0.75	0.86
18	B_2u	3385	3062	7.91	0.00	0.19	0.32
19	B_2u	1563	1413	0.30	0.00	0.00	0.00
20	B_2u	1264	1143	0.03	0.00	0.69	0.82
21	B_2u	1157	1046	19.51	0.00	0.00	0.00
22	B_2u	375	339	6.42	0.00	0.00	0.00
23	B_3g	3371	3049	0.00	117.51	0.75	0.86
24	B_3g	1800	1628	0.00	14.00	0.75	0.86
25	B_3g	1418	1282	0.00	0.65	0.75	0.86
26	B_3g	698	631	0.00	7.35	0.75	0.86
27	B_3g	484	438	0.00	0.03	0.75	0.86
28	B_3u	955	863	111.95	0.00	0.00	0.00
29	B_3u	576	521	17.13	0.00	0.00	0.00
30	B_3u	179	162	2.43	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.203	0.692
C4	-1.203	0.692
C5	-1.203	-0.692
C6	1.203	-0.692
F7	0.000	2.688
F8	0.000	-2.688
H9	2.122	1.249
H10	-2.122	1.249
H11	-2.122	-1.249
H12	2.122	-1.249

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7216	1.3767	1.3767	2.3798	2.3798	1.3275	4.0491	2.1245	2.1245	3.3632	3.3632
C2	2.7216		2.3798	2.3798	1.3767	1.3767	4.0491	1.3275	3.3632	3.3632	2.1245	2.1245
C3	1.3767	2.3798		2.4069	2.7767	1.3845	2.3308	3.5884	1.0736	3.3712	3.8501	2.1473
C4	1.3767	2.3798	2.4069		1.3845	2.7767	2.3308	3.5884	3.3712	1.0736	2.1473	3.8501
C5	2.3798	1.3767	2.7767	1.3845		2.4069	3.5884	2.3308	3.8501	2.1473	1.0736	3.3712
C6	2.3798	1.3767	1.3845	2.7767	2.4069		3.5884	2.3308	2.1473	3.8501	3.3712	1.0736
F7	1.3275	4.0491	2.3308	2.3308	3.5884	3.5884		5.3767	2.5638	2.5638	4.4724	4.4724
F8	4.0491	1.3275	3.5884	3.5884	2.3308	2.3308	5.3767		4.4724	4.4724	2.5638	2.5638
H9	2.1245	3.3632	1.0736	3.3712	3.8501	2.1473	2.5638	4.4724		4.2430	4.9236	2.4977
H10	2.1245	3.3632	3.3712	1.0736	2.1473	3.8501	2.5638	4.4724	4.2430		2.4977	4.9236
H11	3.3632	2.1245	3.8501	2.1473	1.0736	3.3712	4.4724	2.5638	4.9236	2.4977		4.2430
H12	3.3632	2.1245	2.1473	3.8501	3.3712	1.0736	4.4724	2.5638	2.4977	4.9236	4.2430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.053	C1	C3	H9	119.720
C1	C4	C5	119.053	C1	C4	H10	119.720
C2	C5	C4	119.053	C2	C5	H11	119.720
C2	C6	C3	119.053	C2	C6	H12	119.720
C3	C1	C4	121.893	C3	C1	F7	119.053
C3	C6	H12	121.227	C4	C1	F7	119.053
C4	C5	H11	121.227	C5	C2	C6	121.893
C5	C2	F8	119.053	C5	C4	H10	121.227
C6	C2	F8	119.053	C6	C3	H9	121.227

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

using model chemistry: HF/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	0.397
2	C	0.397
3	C	-0.290
4	C	-0.290
5	C	-0.290
6	C	-0.290
7	F	-0.316
8	F	-0.316
9	H	0.250
10	H	0.250
11	H	0.250
12	H	0.250

<r²>	251.209
(<r²>)^1/2	15.850

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

using model chemistry: HF/6-311G*

States and conformations

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