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	hartrees
Energy at 0K	-424.975987
Energy at 298.15K
HF Energy	-424.975987
Nuclear repulsion energy	334.509074

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	3470	3097	0.00	153.64	0.18	0.31
2	A_g	1761	1572	0.00	24.58	0.74	0.85
3	A_g	1420	1268	0.00	7.39	0.33	0.50
4	A_g	1227	1095	0.00	10.15	0.67	0.81
5	A_g	891	795	0.00	27.02	0.10	0.18
6	A_g	452	404	0.00	3.33	0.48	0.65
7	A_u	1016	906	0.00	0.00	0.00	0.00
8	A_u	430	384	0.00	0.00	0.00	0.00
9	B_1g	866	773	0.00	5.79	0.75	0.86
10	B_1u	3451	3080	2.01	0.00	0.00	0.00
11	B_1u	1651	1474	179.73	0.00	0.00	0.00
12	B_1u	1378	1229	40.47	0.00	0.00	0.00
13	B_1u	1050	937	1.04	0.00	0.00	0.00
14	B_1u	773	690	8.68	0.00	0.00	0.00
15	B_2g	989	882	0.00	2.83	0.75	0.86
16	B_2g	725	647	0.00	0.00	0.75	0.86
17	B_2g	372	332	0.00	1.36	0.75	0.86
18	B_2u	3468	3095	24.20	0.00	0.00	0.00
19	B_2u	1519	1356	0.00	0.00	0.00	0.00
20	B_2u	1288	1149	8.59	0.00	0.00	0.00
21	B_2u	1167	1041	2.94	0.00	0.00	0.00
22	B_2u	336	300	1.30	0.00	0.00	0.00
23	B_3g	3456	3084	0.00	86.48	0.75	0.86
24	B_3g	1668	1488	0.00	4.61	0.75	0.86
25	B_3g	1369	1222	0.00	2.85	0.75	0.86
26	B_3g	663	592	0.00	6.19	0.75	0.86
27	B_3g	434	387	0.00	0.56	0.75	0.86
28	B_3u	853	761	45.45	0.00	0.00	0.00
29	B_3u	521	465	2.91	0.00	0.00	0.00
30	B_3u	157	140	0.12	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.413
C2	0.000	-1.413
C3	1.233	0.701
C4	-1.233	0.701
C5	-1.233	-0.701
C6	1.233	-0.701
F7	0.000	2.785
F8	0.000	-2.785
H9	2.178	1.260
H10	-2.178	1.260
H11	-2.178	-1.260
H12	2.178	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8259	1.4236	1.4236	2.4475	2.4475	1.3722	4.1981	2.1833	2.1833	3.4482	3.4482
C2	2.8259		2.4475	2.4475	1.4236	1.4236	4.1981	1.3722	3.4482	3.4482	2.1833	2.1833
C3	1.4236	2.4475		2.4659	2.8369	1.4026	2.4213	3.6981	1.0980	3.4564	3.9348	2.1775
C4	1.4236	2.4475	2.4659		1.4026	2.8369	2.4213	3.6981	3.4564	1.0980	2.1775	3.9348
C5	2.4475	1.4236	2.8369	1.4026		2.4659	3.6981	2.4213	3.9348	2.1775	1.0980	3.4564
C6	2.4475	1.4236	1.4026	2.8369	2.4659		3.6981	2.4213	2.1775	3.9348	3.4564	1.0980
F7	1.3722	4.1981	2.4213	2.4213	3.6981	3.6981		5.5703	2.6586	2.6586	4.5945	4.5945
F8	4.1981	1.3722	3.6981	3.6981	2.4213	2.4213	5.5703		4.5945	4.5945	2.6586	2.6586
H9	2.1833	3.4482	1.0980	3.4564	3.9348	2.1775	2.6586	4.5945		4.3559	5.0327	2.5208
H10	2.1833	3.4482	3.4564	1.0980	2.1775	3.9348	2.6586	4.5945	4.3559		2.5208	5.0327
H11	3.4482	2.1833	3.9348	2.1775	1.0980	3.4564	4.5945	2.6586	5.0327	2.5208		4.3559
H12	3.4482	2.1833	2.1775	3.9348	3.4564	1.0980	4.5945	2.6586	2.5208	5.0327	4.3559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.993	C1	C3	H9	119.397
C1	C4	C5	119.993	C1	C4	H10	119.397
C2	C5	C4	119.993	C2	C5	H11	119.397
C2	C6	C3	119.993	C2	C6	H12	119.397
C3	C1	C4	120.014	C3	C1	F7	119.993
C3	C6	H12	120.610	C4	C1	F7	119.993
C4	C5	H11	120.610	C5	C2	C6	120.014
C5	C2	F8	119.993	C5	C4	H10	120.610
C6	C2	F8	119.993	C6	C3	H9	120.610

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

using model chemistry: B3LYP/STO-3G

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	0.087
2	C	0.087
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	F	-0.064
8	F	-0.064
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	262.036
(<r²>)^1/2	16.188

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

using model chemistry: B3LYP/STO-3G

States and conformations

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