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	hartrees
Energy at 0K	-84.659552
Energy at 298.15K
HF Energy	-84.659552
Nuclear repulsion energy	172.478777

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	3216	3106	0.00	246.82	0.26	0.41
2	A_g	1658	1601	0.00	5.23	0.75	0.86
3	A_g	1270	1227	0.00	16.58	0.13	0.22
4	A_g	1145	1105	0.00	5.54	0.63	0.77
5	A_g	857	828	0.00	40.42	0.12	0.21
6	A_g	437	422	0.00	6.51	0.57	0.73
7	A_u	972	938	0.00	0.00	0.00	0.00
8	A_u	420	406	0.00	0.00	0.00	0.00
9	B_1g	828	800	0.00	8.72	0.75	0.86
10	B_1u	3192	3082	5.82	0.00	0.00	0.00
11	B_1u	1531	1478	266.19	0.00	0.00	0.00
12	B_1u	1211	1170	195.05	0.00	0.00	0.00
13	B_1u	1009	975	12.15	0.00	0.00	0.00
14	B_1u	725	700	53.91	0.00	0.00	0.00
15	B_2g	944	911	0.00	5.50	0.75	0.86
16	B_2g	665	643	0.00	0.01	0.75	0.86
17	B_2g	370	357	0.00	5.91	0.75	0.86
18	B_2u	3215	3105	2.93	0.00	0.00	0.00
19	B_2u	1439	1390	0.97	0.00	0.00	0.00
20	B_2u	1373	1326	0.13	0.00	0.00	0.00
21	B_2u	1090	1053	13.19	0.00	0.00	0.00
22	B_2u	341	329	4.42	0.00	0.00	0.00
23	B_3g	3196	3086	0.00	91.94	0.75	0.86
24	B_3g	1662	1605	0.00	10.55	0.75	0.86
25	B_3g	1281	1237	0.00	0.53	0.75	0.86
26	B_3g	623	602	0.00	11.27	0.75	0.86
27	B_3g	433	418	0.00	0.00	0.75	0.86
28	B_3u	852	823	108.98	0.00	0.00	0.00
29	B_3u	511	494	18.39	0.00	0.00	0.00
30	B_3u	159	154	1.70	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.240	0.709
C4	-1.240	0.709
C5	-1.240	-0.709
C6	1.240	-0.709
F7	0.000	2.751
F8	0.000	-2.751
H9	2.172	1.278
H10	-2.172	1.278
H11	-2.172	-1.278
H12	2.172	-1.278

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7708	1.4126	1.4126	2.4338	2.4338	1.3651	4.1359	2.1751	2.1751	3.4371	3.4371
C2	2.7708		2.4338	2.4338	1.4126	1.4126	4.1359	1.3651	3.4371	3.4371	2.1751	2.1751
C3	1.4126	2.4338		2.4800	2.8566	1.4176	2.3888	3.6749	1.0925	3.4597	3.9488	2.1948
C4	1.4126	2.4338	2.4800		1.4176	2.8566	2.3888	3.6749	3.4597	1.0925	2.1948	3.9488
C5	2.4338	1.4126	2.8566	1.4176		2.4800	3.6749	2.3888	3.9488	2.1948	1.0925	3.4597
C6	2.4338	1.4126	1.4176	2.8566	2.4800		3.6749	2.3888	2.1948	3.9488	3.4597	1.0925
F7	1.3651	4.1359	2.3888	2.3888	3.6749	3.6749		5.5010	2.6245	2.6245	4.5770	4.5770
F8	4.1359	1.3651	3.6749	3.6749	2.3888	2.3888	5.5010		4.5770	4.5770	2.6245	2.6245
H9	2.1751	3.4371	1.0925	3.4597	3.9488	2.1948	2.6245	4.5770		4.3450	5.0411	2.5562
H10	2.1751	3.4371	3.4597	1.0925	2.1948	3.9488	2.6245	4.5770	4.3450		2.5562	5.0411
H11	3.4371	2.1751	3.9488	2.1948	1.0925	3.4597	4.5770	2.6245	5.0411	2.5562		4.3450
H12	3.4371	2.1751	2.1948	3.9488	3.4597	1.0925	4.5770	2.6245	2.5562	5.0411	4.3450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.618	C1	C3	H9	119.978
C1	C4	C5	118.618	C1	C4	H10	119.978
C2	C5	C4	118.618	C2	C5	H11	119.978
C2	C6	C3	118.618	C2	C6	H12	119.978
C3	C1	C4	122.765	C3	C1	F7	118.618
C3	C6	H12	121.404	C4	C1	F7	118.618
C4	C5	H11	121.404	C5	C2	C6	122.765
C5	C2	F8	118.618	C5	C4	H10	121.404
C6	C2	F8	118.618	C6	C3	H9	121.404

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

using model chemistry: B3LYP/CEP-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	0.078
2	C	0.078
3	C	-0.285
4	C	-0.285
5	C	-0.285
6	C	-0.285
7	F	-0.141
8	F	-0.141
9	H	0.316
10	H	0.316
11	H	0.316
12	H	0.316

<r²>	207.187
(<r²>)^1/2	14.394

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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