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	hartrees
Energy at 0K	-430.773647
Energy at 298.15K
HF Energy	-430.773647
Nuclear repulsion energy	339.039353

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	3133	3123	0.00	314.79	0.17	0.29
2	A_g	1580	1575	0.00	5.88	0.69	0.82
3	A_g	1213	1209	0.00	20.83	0.10	0.19
4	A_g	1133	1129	0.00	8.02	0.59	0.74
5	A_g	838	836	0.00	34.60	0.08	0.14
6	A_g	444	443	0.00	5.55	0.40	0.57
7	A_u	928	925	0.00	0.00	0.00	0.00
8	A_u	424	423	0.00	0.00	0.00	0.00
9	B_1g	784	781	0.00	0.74	0.75	0.86
10	B_1u	3119	3109	6.92	0.00	0.00	0.00
11	B_1u	1487	1482	198.58	0.00	0.00	0.00
12	B_1u	1179	1175	192.91	0.00	0.00	0.00
13	B_1u	1001	998	0.29	0.00	0.00	0.00
14	B_1u	720	718	65.76	0.00	0.00	0.00
15	B_2g	911	909	0.00	0.66	0.75	0.86
16	B_2g	690	687	0.00	0.41	0.75	0.86
17	B_2g	363	362	0.00	3.50	0.75	0.86
18	B_2u	3132	3122	2.14	0.00	0.00	0.00
19	B_2u	1398	1394	0.40	0.00	0.00	0.00
20	B_2u	1306	1302	0.00	0.00	0.00	0.00
21	B_2u	1082	1078	12.41	0.00	0.00	0.00
22	B_2u	335	334	3.58	0.00	0.00	0.00
23	B_3g	3121	3111	0.00	133.58	0.75	0.86
24	B_3g	1586	1581	0.00	7.13	0.75	0.86
25	B_3g	1273	1269	0.00	1.98	0.75	0.86
26	B_3g	631	629	0.00	6.89	0.75	0.86
27	B_3g	435	434	0.00	0.16	0.75	0.86
28	B_3u	824	822	69.45	0.00	0.00	0.00
29	B_3u	500	498	16.71	0.00	0.00	0.00
30	B_3u	153	153	1.41	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.373
C2	0.000	-1.373
C3	1.221	0.700
C4	-1.221	0.700
C5	-1.221	-0.700
C6	1.221	-0.700
F7	0.000	2.741
F8	0.000	-2.741
H9	2.149	1.264
H10	-2.149	1.264
H11	-2.149	-1.264
H12	2.149	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7457	1.3939	1.3939	2.4056	2.4056	1.3677	4.1134	2.1520	2.1520	3.4020	3.4020
C2	2.7457		2.4056	2.4056	1.3939	1.3939	4.1134	1.3677	3.4020	3.4020	2.1520	2.1520
C3	1.3939	2.4056		2.4415	2.8144	1.3999	2.3779	3.6507	1.0865	3.4169	3.9006	2.1726
C4	1.3939	2.4056	2.4415		1.3999	2.8144	2.3779	3.6507	3.4169	1.0865	2.1726	3.9006
C5	2.4056	1.3939	2.8144	1.3999		2.4415	3.6507	2.3779	3.9006	2.1726	1.0865	3.4169
C6	2.4056	1.3939	1.3999	2.8144	2.4415		3.6507	2.3779	2.1726	3.9006	3.4169	1.0865
F7	1.3677	4.1134	2.3779	2.3779	3.6507	3.6507		5.4811	2.6075	2.6075	4.5450	4.5450
F8	4.1134	1.3677	3.6507	3.6507	2.3779	2.3779	5.4811		4.5450	4.5450	2.6075	2.6075
H9	2.1520	3.4020	1.0865	3.4169	3.9006	2.1726	2.6075	4.5450		4.2985	4.9870	2.5284
H10	2.1520	3.4020	3.4169	1.0865	2.1726	3.9006	2.6075	4.5450	4.2985		2.5284	4.9870
H11	3.4020	2.1520	3.9006	2.1726	1.0865	3.4169	4.5450	2.6075	4.9870	2.5284		4.2985
H12	3.4020	2.1520	2.1726	3.9006	3.4169	1.0865	4.5450	2.6075	2.5284	4.9870	4.2985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.864	C1	C3	H9	119.849
C1	C4	C5	118.864	C1	C4	H10	119.849
C2	C5	C4	118.864	C2	C5	H11	119.849
C2	C6	C3	118.864	C2	C6	H12	119.849
C3	C1	C4	122.272	C3	C1	F7	118.864
C3	C6	H12	121.287	C4	C1	F7	118.864
C4	C5	H11	121.287	C5	C2	C6	122.272
C5	C2	F8	118.864	C5	C4	H10	121.287
C6	C2	F8	118.864	C6	C3	H9	121.287

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

using model chemistry: BLYP/cc-pVTZ

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	0.263
2	C	0.263
3	C	-0.155
4	C	-0.155
5	C	-0.155
6	C	-0.155
7	F	-0.171
8	F	-0.171
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110

<r²>	258.480
(<r²>)^1/2	16.077

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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