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	hartrees
Energy at 0K	-430.571538
Energy at 298.15K
HF Energy	-430.571538
Nuclear repulsion energy	342.451449

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	3264	3098	0.00	268.70	0.16	0.27
2	A_g	1710	1624	0.00	6.73	0.68	0.81
3	A_g	1336	1269	0.00	14.72	0.16	0.28
4	A_g	1171	1112	0.00	8.83	0.69	0.82
5	A_g	887	842	0.00	31.68	0.10	0.17
6	A_g	454	431	0.00	4.27	0.48	0.65
7	A_u	956	908	0.00	0.00	0.00	0.00
8	A_u	434	412	0.00	0.00	0.00	0.00
9	B_1g	819	777	0.00	5.05	0.75	0.86
10	B_1u	3249	3085	6.31	0.00	0.00	0.00
11	B_1u	1586	1506	267.41	0.00	0.00	0.00
12	B_1u	1273	1208	151.10	0.00	0.00	0.00
13	B_1u	1035	983	3.53	0.00	0.00	0.00
14	B_1u	758	720	47.97	0.00	0.00	0.00
15	B_2g	935	888	0.00	2.87	0.75	0.86
16	B_2g	694	659	0.00	0.17	0.75	0.86
17	B_2g	385	365	0.00	4.08	0.75	0.86
18	B_2u	3263	3098	1.32	0.00	0.00	0.00
19	B_2u	1476	1401	0.72	0.00	0.00	0.00
20	B_2u	1381	1311	0.58	0.00	0.00	0.00
21	B_2u	1117	1060	12.63	0.00	0.00	0.00
22	B_2u	349	331	4.17	0.00	0.00	0.00
23	B_3g	3252	3087	0.00	124.29	0.75	0.86
24	B_3g	1696	1610	0.00	6.99	0.75	0.86
25	B_3g	1308	1241	0.00	2.23	0.75	0.86
26	B_3g	645	612	0.00	7.59	0.75	0.86
27	B_3g	444	422	0.00	0.06	0.75	0.86
28	B_3u	850	807	83.30	0.00	0.00	0.00
29	B_3u	521	494	9.81	0.00	0.00	0.00
30	B_3u	163	155	1.43	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.211	0.694
C4	-1.211	0.694
C5	-1.211	-0.694
C6	1.211	-0.694
F7	0.000	2.707
F8	0.000	-2.707
H9	2.135	1.258
H10	-2.135	1.258
H11	-2.135	-1.258
H12	2.135	-1.258

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7321	1.3846	1.3846	2.3898	2.3898	1.3406	4.0727	2.1378	2.1378	3.3829	3.3829
C2	2.7321		2.3898	2.3898	1.3846	1.3846	4.0727	1.3406	3.3829	3.3829	2.1378	2.1378
C3	1.3846	2.3898		2.4215	2.7914	1.3886	2.3485	3.6101	1.0826	3.3929	3.8737	2.1601
C4	1.3846	2.3898	2.4215		1.3886	2.7914	2.3485	3.6101	3.3929	1.0826	2.1601	3.8737
C5	2.3898	1.3846	2.7914	1.3886		2.4215	3.6101	2.3485	3.8737	2.1601	1.0826	3.3929
C6	2.3898	1.3846	1.3886	2.7914	2.4215		3.6101	2.3485	2.1601	3.8737	3.3929	1.0826
F7	1.3406	4.0727	2.3485	2.3485	3.6101	3.6101		5.4134	2.5801	2.5801	4.5030	4.5030
F8	4.0727	1.3406	3.6101	3.6101	2.3485	2.3485	5.4134		4.5030	4.5030	2.5801	2.5801
H9	2.1378	3.3829	1.0826	3.3929	3.8737	2.1601	2.5801	4.5030		4.2701	4.9562	2.5161
H10	2.1378	3.3829	3.3929	1.0826	2.1601	3.8737	2.5801	4.5030	4.2701		2.5161	4.9562
H11	3.3829	2.1378	3.8737	2.1601	1.0826	3.3929	4.5030	2.5801	4.9562	2.5161		4.2701
H12	3.3829	2.1378	2.1601	3.8737	3.3929	1.0826	4.5030	2.5801	2.5161	4.9562	4.2701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.023	C1	C3	H9	119.597
C1	C4	C5	119.023	C1	C4	H10	119.597
C2	C5	C4	119.023	C2	C5	H11	119.597
C2	C6	C3	119.023	C2	C6	H12	119.597
C3	C1	C4	121.955	C3	C1	F7	119.023
C3	C6	H12	121.380	C4	C1	F7	119.023
C4	C5	H11	121.380	C5	C2	C6	121.955
C5	C2	F8	119.023	C5	C4	H10	121.380
C6	C2	F8	119.023	C6	C3	H9	121.380

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

using model chemistry: B1B95/6-31G*

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	0.376
2	C	0.376
3	C	-0.223
4	C	-0.223
5	C	-0.223
6	C	-0.223
7	F	-0.300
8	F	-0.300
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185

<r²>	252.770
(<r²>)^1/2	15.899

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

using model chemistry: B1B95/6-31G*

States and conformations

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