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	hartrees
Energy at 0K	-430.740672
Energy at 298.15K
HF Energy	-430.740672
Nuclear repulsion energy	341.919969

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	3215	3103	0.00	267.50	0.16	0.27
2	A_g	1655	1597	0.00	6.52	0.68	0.81
3	A_g	1305	1259	0.00	15.01	0.15	0.26
4	A_g	1158	1117	0.00	9.03	0.69	0.82
5	A_g	871	840	0.00	33.20	0.08	0.15
6	A_g	455	439	0.00	4.34	0.41	0.58
7	A_u	942	909	0.00	0.00	0.00	0.00
8	A_u	434	418	0.00	0.00	0.00	0.00
9	B_1g	827	798	0.00	3.74	0.75	0.86
10	B_1u	3201	3089	7.20	0.00	0.00	0.00
11	B_1u	1546	1491	245.34	0.00	0.00	0.00
12	B_1u	1255	1211	153.75	0.00	0.00	0.00
13	B_1u	1020	984	1.02	0.00	0.00	0.00
14	B_1u	754	728	47.77	0.00	0.00	0.00
15	B_2g	945	911	0.00	1.95	0.75	0.86
16	B_2g	711	686	0.00	0.08	0.75	0.86
17	B_2g	384	371	0.00	3.68	0.75	0.86
18	B_2u	3214	3102	1.99	0.00	0.16	0.27
19	B_2u	1440	1389	0.25	0.00	0.00	0.00
20	B_2u	1332	1286	0.60	0.00	0.00	0.00
21	B_2u	1102	1063	12.12	0.00	0.00	0.00
22	B_2u	348	336	3.59	0.00	0.00	0.00
23	B_3g	3202	3090	0.00	121.62	0.75	0.86
24	B_3g	1643	1586	0.00	6.25	0.75	0.86
25	B_3g	1283	1238	0.00	2.73	0.75	0.86
26	B_3g	646	623	0.00	6.72	0.75	0.86
27	B_3g	445	430	0.00	0.08	0.75	0.86
28	B_3u	856	826	62.66	0.00	0.00	0.00
29	B_3u	527	509	9.48	0.00	0.00	0.00
30	B_3u	163	157	1.28	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.710
F8	0.000	-2.710
H9	2.138	1.259
H10	-2.138	1.259
H11	-2.138	-1.259
H12	2.138	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7442	1.3883	1.3883	2.3975	2.3975	1.3383	4.0825	2.1411	2.1411	3.3904	3.3904
C2	2.7442		2.3975	2.3975	1.3883	1.3883	4.0825	1.3383	3.3904	3.3904	2.1411	2.1411
C3	1.3883	2.3975		2.4252	2.7964	1.3923	2.3510	3.6159	1.0833	3.3976	3.8795	2.1633
C4	1.3883	2.3975	2.4252		1.3923	2.7964	2.3510	3.6159	3.3976	1.0833	2.1633	3.8795
C5	2.3975	1.3883	2.7964	1.3923		2.4252	3.6159	2.3510	3.8795	2.1633	1.0833	3.3976
C6	2.3975	1.3883	1.3923	2.7964	2.4252		3.6159	2.3510	2.1633	3.8795	3.3976	1.0833
F7	1.3383	4.0825	2.3510	2.3510	3.6159	3.6159		5.4207	2.5841	2.5841	4.5087	4.5087
F8	4.0825	1.3383	3.6159	3.6159	2.3510	2.3510	5.4207		4.5087	4.5087	2.5841	2.5841
H9	2.1411	3.3904	1.0833	3.3976	3.8795	2.1633	2.5841	4.5087		4.2762	4.9626	2.5183
H10	2.1411	3.3904	3.3976	1.0833	2.1633	3.8795	2.5841	4.5087	4.2762		2.5183	4.9626
H11	3.3904	2.1411	3.8795	2.1633	1.0833	3.3976	4.5087	2.5841	4.9626	2.5183		4.2762
H12	3.3904	2.1411	2.1633	3.8795	3.3976	1.0833	4.5087	2.5841	2.5183	4.9626	4.2762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.137	C1	C3	H9	119.550
C1	C4	C5	119.137	C1	C4	H10	119.550
C2	C5	C4	119.137	C2	C5	H11	119.550
C2	C6	C3	119.137	C2	C6	H12	119.550
C3	C1	C4	121.726	C3	C1	F7	119.137
C3	C6	H12	121.312	C4	C1	F7	119.137
C4	C5	H11	121.312	C5	C2	C6	121.726
C5	C2	F8	119.137	C5	C4	H10	121.312
C6	C2	F8	119.137	C6	C3	H9	121.312

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.301
2	C	0.301
3	C	-0.228
4	C	-0.228
5	C	-0.228
6	C	-0.228
7	F	-0.085
8	F	-0.085
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	253.686
(<r²>)^1/2	15.928

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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