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	hartrees
Energy at 0K	-427.891285
Energy at 298.15K
HF Energy	-427.891285
Nuclear repulsion energy	337.429065

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	3176	3147	0.00	243.27	0.16	0.28
2	A_g	1621	1606	0.00	7.96	0.68	0.81
3	A_g	1300	1288	0.00	12.38	0.23	0.38
4	A_g	1169	1158	0.00	7.01	0.68	0.81
5	A_g	852	845	0.00	32.61	0.11	0.20
6	A_g	455	451	0.00	5.22	0.42	0.59
7	A_u	979	970	0.00	0.00	0.00	0.00
8	A_u	444	440	0.00	0.00	0.00	0.00
9	B_1g	821	813	0.00	6.49	0.75	0.86
10	B_1u	3159	3130	4.57	0.00	0.00	0.00
11	B_1u	1534	1520	191.00	0.00	0.00	0.00
12	B_1u	1255	1243	76.05	0.00	0.00	0.00
13	B_1u	1015	1006	0.48	0.00	0.00	0.00
14	B_1u	747	740	31.41	0.00	0.00	0.00
15	B_2g	977	968	0.00	2.63	0.75	0.86
16	B_2g	743	736	0.00	0.09	0.75	0.86
17	B_2g	390	386	0.00	3.67	0.75	0.86
18	B_2u	3173	3144	0.49	0.00	0.00	0.00
19	B_2u	1411	1398	0.07	0.00	0.00	0.00
20	B_2u	1329	1317	0.20	0.00	0.00	0.00
21	B_2u	1104	1094	15.40	0.00	0.00	0.00
22	B_2u	323	320	2.90	0.00	0.00	0.00
23	B_3g	3161	3132	0.00	115.90	0.75	0.86
24	B_3g	1575	1561	0.00	6.14	0.75	0.86
25	B_3g	1301	1289	0.00	1.87	0.75	0.86
26	B_3g	648	642	0.00	7.54	0.75	0.86
27	B_3g	424	420	0.00	0.49	0.75	0.86
28	B_3u	860	852	115.23	0.00	0.00	0.00
29	B_3u	524	519	21.44	0.00	0.00	0.00
30	B_3u	159	157	0.93	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	0.000	-1.393
C3	1.216	0.700
C4	-1.216	0.700
C5	-1.216	-0.700
C6	1.216	-0.700
F7	0.000	2.768
F8	0.000	-2.768
H9	2.151	1.261
H10	-2.151	1.261
H11	-2.151	-1.261
H12	2.151	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7864	1.3995	1.3995	2.4204	2.4204	1.3749	4.1613	2.1547	2.1547	3.4159	3.4159
C2	2.7864		2.4204	2.4204	1.3995	1.3995	4.1613	1.3749	3.4159	3.4159	2.1547	2.1547
C3	1.3995	2.4204		2.4312	2.8053	1.3996	2.3991	3.6748	1.0903	3.4126	3.8955	2.1720
C4	1.3995	2.4204	2.4312		1.3996	2.8053	2.3991	3.6748	3.4126	1.0903	2.1720	3.8955
C5	2.4204	1.3995	2.8053	1.3996		2.4312	3.6748	2.3991	3.8955	2.1720	1.0903	3.4126
C6	2.4204	1.3995	1.3996	2.8053	2.4312		3.6748	2.3991	2.1720	3.8955	3.4126	1.0903
F7	1.3749	4.1613	2.3991	2.3991	3.6748	3.6748		5.5363	2.6264	2.6264	4.5669	4.5669
F8	4.1613	1.3749	3.6748	3.6748	2.3991	2.3991	5.5363		4.5669	4.5669	2.6264	2.6264
H9	2.1547	3.4159	1.0903	3.4126	3.8955	2.1720	2.6264	4.5669		4.3013	4.9858	2.5213
H10	2.1547	3.4159	3.4126	1.0903	2.1720	3.8955	2.6264	4.5669	4.3013		2.5213	4.9858
H11	3.4159	2.1547	3.8955	2.1720	1.0903	3.4126	4.5669	2.6264	4.9858	2.5213		4.3013
H12	3.4159	2.1547	2.1720	3.8955	3.4126	1.0903	4.5669	2.6264	2.5213	4.9858	4.3013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.701	C1	C3	H9	119.345
C1	C4	C5	119.701	C1	C4	H10	119.345
C2	C5	C4	119.701	C2	C5	H11	119.345
C2	C6	C3	119.701	C2	C6	H12	119.345
C3	C1	C4	120.598	C3	C1	F7	119.701
C3	C6	H12	120.955	C4	C1	F7	119.701
C4	C5	H11	120.955	C5	C2	C6	120.598
C5	C2	F8	119.701	C5	C4	H10	120.955
C6	C2	F8	119.701	C6	C3	H9	120.955

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

using model chemistry: PBEPBE/3-21G

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	0.260
2	C	0.260
3	C	-0.230
4	C	-0.230
5	C	-0.230
6	C	-0.230
7	F	-0.253
8	F	-0.253
9	H	0.227
10	H	0.227
11	H	0.227
12	H	0.227

<r²>	260.818
(<r²>)^1/2	16.150

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

using model chemistry: PBEPBE/3-21G

States and conformations

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