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	hartrees
Energy at 0K	-428.198163
Energy at 298.15K
HF Energy	-428.198163
Nuclear repulsion energy	340.004528

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	3296	3160	0.00	217.02	0.16	0.27
2	A_g	1705	1634	0.00	6.21	0.68	0.81
3	A_g	1359	1303	0.00	13.29	0.20	0.33
4	A_g	1205	1155	0.00	7.03	0.70	0.82
5	A_g	889	853	0.00	29.66	0.11	0.20
6	A_g	472	453	0.00	4.70	0.45	0.62
7	A_u	1058	1014	0.00	0.00	0.00	0.00
8	A_u	465	445	0.00	0.00	0.00	0.00
9	B_1g	887	850	0.00	5.35	0.75	0.86
10	B_1u	3281	3146	0.89	0.00	0.00	0.00
11	B_1u	1607	1541	206.85	0.00	0.00	0.00
12	B_1u	1308	1254	71.95	0.00	0.00	0.00
13	B_1u	1055	1012	1.61	0.00	0.00	0.00
14	B_1u	775	743	34.04	0.00	0.00	0.00
15	B_2g	1053	1009	0.00	2.11	0.75	0.86
16	B_2g	782	749	0.00	0.08	0.75	0.86
17	B_2g	408	391	0.00	3.97	0.75	0.86
18	B_2u	3293	3157	0.99	0.00	0.00	0.00
19	B_2u	1467	1406	0.01	0.00	0.00	0.00
20	B_2u	1309	1255	0.36	0.00	0.00	0.00
21	B_2u	1140	1093	13.29	0.00	0.00	0.00
22	B_2u	335	322	5.28	0.00	0.00	0.00
23	B_3g	3283	3147	0.00	101.27	0.75	0.86
24	B_3g	1661	1593	0.00	8.18	0.75	0.86
25	B_3g	1345	1290	0.00	1.38	0.75	0.86
26	B_3g	675	647	0.00	7.52	0.75	0.86
27	B_3g	441	423	0.00	0.33	0.75	0.86
28	B_3u	921	883	135.30	0.00	0.00	0.00
29	B_3u	551	528	18.60	0.00	0.00	0.00
30	B_3u	168	161	2.22	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.208	0.696
C4	-1.208	0.696
C5	-1.208	-0.696
C6	1.208	-0.696
F7	0.000	2.746
F8	0.000	-2.746
H9	2.132	1.256
H10	-2.132	1.256
H11	-2.132	-1.256
H12	2.132	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7569	1.3874	1.3874	2.4002	2.4002	1.3673	4.1243	2.1359	2.1359	3.3891	3.3891
C2	2.7569		2.4002	2.4002	1.3874	1.3874	4.1243	1.3673	3.3891	3.3891	2.1359	2.1359
C3	1.3874	2.4002		2.4156	2.7877	1.3914	2.3794	3.6473	1.0809	3.3868	3.8685	2.1594
C4	1.3874	2.4002	2.4156		1.3914	2.7877	2.3794	3.6473	3.3868	1.0809	2.1594	3.8685
C5	2.4002	1.3874	2.7877	1.3914		2.4156	3.6473	2.3794	3.8685	2.1594	1.0809	3.3868
C6	2.4002	1.3874	1.3914	2.7877	2.4156		3.6473	2.3794	2.1594	3.8685	3.3868	1.0809
F7	1.3673	4.1243	2.3794	2.3794	3.6473	3.6473		5.4916	2.6014	2.6014	4.5342	4.5342
F8	4.1243	1.3673	3.6473	3.6473	2.3794	2.3794	5.4916		4.5342	4.5342	2.6014	2.6014
H9	2.1359	3.3891	1.0809	3.3868	3.8685	2.1594	2.6014	4.5342		4.2647	4.9493	2.5115
H10	2.1359	3.3891	3.3868	1.0809	2.1594	3.8685	2.6014	4.5342	4.2647		2.5115	4.9493
H11	3.3891	2.1359	3.8685	2.1594	1.0809	3.3868	4.5342	2.6014	4.9493	2.5115		4.2647
H12	3.3891	2.1359	2.1594	3.8685	3.3868	1.0809	4.5342	2.6014	2.5115	4.9493	4.2647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.479	C1	C3	H9	119.316
C1	C4	C5	119.479	C1	C4	H10	119.316
C2	C5	C4	119.479	C2	C5	H11	119.316
C2	C6	C3	119.479	C2	C6	H12	119.316
C3	C1	C4	121.042	C3	C1	F7	119.479
C3	C6	H12	121.205	C4	C1	F7	119.479
C4	C5	H11	121.205	C5	C2	C6	121.042
C5	C2	F8	119.479	C5	C4	H10	121.205
C6	C2	F8	119.479	C6	C3	H9	121.205

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

using model chemistry: M06-2X/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	0.291
2	C	0.291
3	C	-0.238
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	F	-0.309
8	F	-0.309
9	H	0.247
10	H	0.247
11	H	0.247
12	H	0.247

<r²>	257.732
(<r²>)^1/2	16.054

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

using model chemistry: M06-2X/3-21G

States and conformations

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