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	hartrees
Energy at 0K	-84.685505
Energy at 298.15K
HF Energy	-84.685505
Nuclear repulsion energy	173.527541

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	3202	3104	0.00	309.48	0.16	0.28
2	A_g	1628	1578	0.00	5.75	0.71	0.83
3	A_g	1254	1216	0.00	21.12	0.12	0.21
4	A_g	1148	1113	0.00	8.01	0.66	0.79
5	A_g	850	824	0.00	38.84	0.08	0.15
6	A_g	446	433	0.00	5.74	0.44	0.61
7	A_u	937	908	0.00	0.00	0.00	0.00
8	A_u	424	411	0.00	0.00	0.00	0.00
9	B_1g	805	780	0.00	0.51	0.75	0.86
10	B_1u	3188	3090	9.25	0.00	0.00	0.00
11	B_1u	1522	1476	245.58	0.00	0.00	0.00
12	B_1u	1212	1175	205.94	0.00	0.00	0.00
13	B_1u	1014	983	1.94	0.00	0.00	0.00
14	B_1u	732	709	59.72	0.00	0.00	0.00
15	B_2g	908	880	0.00	0.61	0.75	0.86
16	B_2g	651	631	0.00	0.98	0.75	0.86
17	B_2g	366	355	0.00	4.13	0.75	0.86
18	B_2u	3201	3103	5.91	0.00	0.00	0.00
19	B_2u	1426	1382	0.53	0.00	0.00	0.00
20	B_2u	1307	1267	0.06	0.00	0.00	0.00
21	B_2u	1092	1058	12.60	0.00	0.00	0.00
22	B_2u	340	330	4.52	0.00	0.00	0.00
23	B_3g	3190	3093	0.00	133.02	0.75	0.86
24	B_3g	1628	1578	0.00	9.52	0.75	0.86
25	B_3g	1288	1249	0.00	1.64	0.75	0.86
26	B_3g	636	616	0.00	8.16	0.75	0.86
27	B_3g	438	425	0.00	0.09	0.75	0.86
28	B_3u	832	806	91.16	0.00	0.00	0.00
29	B_3u	510	495	15.31	0.00	0.00	0.00
30	B_3u	158	154	1.70	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.374
C2	0.000	-1.374
C3	1.228	0.703
C4	-1.228	0.703
C5	-1.228	-0.703
C6	1.228	-0.703
F7	0.000	2.740
F8	0.000	-2.740
H9	2.156	1.269
H10	-2.156	1.269
H11	-2.156	-1.269
H12	2.156	-1.269

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7481	1.3991	1.3991	2.4126	2.4126	1.3661	4.1142	2.1582	2.1582	3.4109	3.4109
C2	2.7481		2.4126	2.4126	1.3991	1.3991	4.1142	1.3661	3.4109	3.4109	2.1582	2.1582
C3	1.3991	2.4126		2.4552	2.8291	1.4057	2.3785	3.6553	1.0873	3.4304	3.9161	2.1796
C4	1.3991	2.4126	2.4552		1.4057	2.8291	2.3785	3.6553	3.4304	1.0873	2.1796	3.9161
C5	2.4126	1.3991	2.8291	1.4057		2.4552	3.6553	2.3785	3.9161	2.1796	1.0873	3.4304
C6	2.4126	1.3991	1.4057	2.8291	2.4552		3.6553	2.3785	2.1796	3.9161	3.4304	1.0873
F7	1.3661	4.1142	2.3785	2.3785	3.6553	3.6553		5.4802	2.6096	2.6096	4.5522	4.5522
F8	4.1142	1.3661	3.6553	3.6553	2.3785	2.3785	5.4802		4.5522	4.5522	2.6096	2.6096
H9	2.1582	3.4109	1.0873	3.4304	3.9161	2.1796	2.6096	4.5522		4.3114	5.0033	2.5386
H10	2.1582	3.4109	3.4304	1.0873	2.1796	3.9161	2.6096	4.5522	4.3114		2.5386	5.0033
H11	3.4109	2.1582	3.9161	2.1796	1.0873	3.4304	4.5522	2.6096	5.0033	2.5386		4.3114
H12	3.4109	2.1582	2.1796	3.9161	3.4304	1.0873	4.5522	2.6096	2.5386	5.0033	4.3114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.668	C1	C3	H9	119.935
C1	C4	C5	118.668	C1	C4	H10	119.935
C2	C5	C4	118.668	C2	C5	H11	119.935
C2	C6	C3	118.668	C2	C6	H12	119.935
C3	C1	C4	122.664	C3	C1	F7	118.668
C3	C6	H12	121.397	C4	C1	F7	118.668
C4	C5	H11	121.397	C5	C2	C6	122.664
C5	C2	F8	118.668	C5	C4	H10	121.397
C6	C2	F8	118.668	C6	C3	H9	121.397

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

using model chemistry: B3LYP/CEP-121G*

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	0.381
2	C	0.381
3	C	-0.293
4	C	-0.293
5	C	-0.293
6	C	-0.293
7	F	-0.241
8	F	-0.241
9	H	0.223
10	H	0.223
11	H	0.223
12	H	0.223

<r²>	205.357
(<r²>)^1/2	14.330

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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