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	hartrees
Energy at 0K	-430.573805
Energy at 298.15K
HF Energy	-430.573805
Nuclear repulsion energy	341.585614

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	3257	3101	0.00	308.81	0.15	0.26
2	A_g	1700	1619	0.00	4.65	0.74	0.85
3	A_g	1321	1258	0.00	30.17	0.06	0.11
4	A_g	1158	1102	0.00	8.82	0.62	0.77
5	A_g	885	843	0.00	38.61	0.05	0.10
6	A_g	456	434	0.00	5.22	0.41	0.58
7	A_u	978	931	0.00	0.00	0.00	0.00
8	A_u	434	414	0.00	0.00	0.00	0.00
9	B_1g	828	788	0.00	0.00	0.75	0.86
10	B_1u	3244	3089	2.67	0.00	0.00	0.00
11	B_1u	1571	1496	293.04	0.00	0.00	0.00
12	B_1u	1254	1194	171.95	0.00	0.00	0.00
13	B_1u	1031	982	4.55	0.00	0.00	0.00
14	B_1u	755	719	58.74	0.00	0.00	0.00
15	B_2g	953	908	0.00	0.12	0.75	0.86
16	B_2g	702	668	0.00	0.89	0.75	0.86
17	B_2g	381	363	0.00	3.44	0.75	0.86
18	B_2u	3256	3101	0.12	0.00	0.15	0.26
19	B_2u	1466	1396	0.68	0.00	0.00	0.00
20	B_2u	1336	1272	0.25	0.00	0.00	0.00
21	B_2u	1104	1051	11.61	0.00	0.00	0.00
22	B_2u	350	333	5.50	0.00	0.00	0.00
23	B_3g	3246	3091	0.00	129.23	0.75	0.86
24	B_3g	1698	1617	0.00	9.92	0.75	0.86
25	B_3g	1297	1235	0.00	1.32	0.75	0.86
26	B_3g	646	615	0.00	7.15	0.75	0.86
27	B_3g	446	425	0.00	0.04	0.75	0.86
28	B_3u	863	822	91.81	0.00	0.00	0.00
29	B_3u	519	494	18.67	0.00	0.00	0.00
30	B_3u	161	153	1.89	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.712
F8	0.000	-2.712
H9	2.139	1.265
H10	-2.139	1.265
H11	-2.139	-1.265
H12	2.139	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7263	1.3868	1.3868	2.3921	2.3921	1.3484	4.0747	2.1417	2.1417	3.3886	3.3886
C2	2.7263		2.3921	2.3921	1.3868	1.3868	4.0747	1.3484	3.3886	3.3886	2.1417	2.1417
C3	1.3868	2.3921		2.4324	2.8032	1.3933	2.3535	3.6187	1.0839	3.4034	3.8868	2.1677
C4	1.3868	2.3921	2.4324		1.3933	2.8032	2.3535	3.6187	3.4034	1.0839	2.1677	3.8868
C5	2.3921	1.3868	2.8032	1.3933		2.4324	3.6187	2.3535	3.8868	2.1677	1.0839	3.4034
C6	2.3921	1.3868	1.3933	2.8032	2.4324		3.6187	2.3535	2.1677	3.8868	3.4034	1.0839
F7	1.3484	4.0747	2.3535	2.3535	3.6187	3.6187		5.4230	2.5828	2.5828	4.5152	4.5152
F8	4.0747	1.3484	3.6187	3.6187	2.3535	2.3535	5.4230		4.5152	4.5152	2.5828	2.5828
H9	2.1417	3.3886	1.0839	3.4034	3.8868	2.1677	2.5828	4.5152		4.2789	4.9705	2.5292
H10	2.1417	3.3886	3.4034	1.0839	2.1677	3.8868	2.5828	4.5152	4.2789		2.5292	4.9705
H11	3.3886	2.1417	3.8868	2.1677	1.0839	3.4034	4.5152	2.5828	4.9705	2.5292		4.2789
H12	3.3886	2.1417	2.1677	3.8868	3.4034	1.0839	4.5152	2.5828	2.5292	4.9705	4.2789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.723	C1	C3	H9	119.680
C1	C4	C5	118.723	C1	C4	H10	119.680
C2	C5	C4	118.723	C2	C5	H11	119.680
C2	C6	C3	118.723	C2	C6	H12	119.680
C3	C1	C4	122.555	C3	C1	F7	118.723
C3	C6	H12	121.598	C4	C1	F7	118.723
C4	C5	H11	121.598	C5	C2	C6	122.555
C5	C2	F8	118.723	C5	C4	H10	121.598
C6	C2	F8	118.723	C6	C3	H9	121.598

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

using model chemistry: M06-2X/6-31+G**

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	-0.068
2	C	-0.068
3	C	0.019
4	C	0.019
5	C	0.019
6	C	0.019
7	F	-0.332
8	F	-0.332
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182

<r²>	254.930
(<r²>)^1/2	15.967

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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