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	hartrees
Energy at 0K	-430.665566
Energy at 298.15K
HF Energy	-430.665566
Nuclear repulsion energy	342.367290

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	3252	3252	0.00	259.52	0.17	0.30
2	A_g	1703	1703	0.00	4.73	0.64	0.78
3	A_g	1325	1325	0.00	19.57	0.11	0.19
4	A_g	1165	1165	0.00	6.31	0.68	0.81
5	A_g	885	885	0.00	32.20	0.09	0.17
6	A_g	459	459	0.00	4.65	0.50	0.66
7	A_u	969	969	0.00	0.00	0.00	0.00
8	A_u	436	436	0.00	0.00	0.00	0.00
9	B_1g	826	826	0.00	0.45	0.75	0.86
10	B_1u	3238	3238	4.03	0.00	0.00	0.00
11	B_1u	1578	1578	282.47	0.00	0.00	0.00
12	B_1u	1262	1262	161.94	0.00	0.00	0.00
13	B_1u	1034	1034	3.40	0.00	0.00	0.00
14	B_1u	759	759	57.41	0.00	0.00	0.00
15	B_2g	947	947	0.00	0.60	0.75	0.86
16	B_2g	713	713	0.00	0.30	0.75	0.86
17	B_2g	388	388	0.00	3.77	0.75	0.86
18	B_2u	3251	3251	0.16	0.00	0.17	0.30
19	B_2u	1468	1468	0.79	0.00	0.00	0.00
20	B_2u	1321	1321	0.64	0.00	0.11	0.00
21	B_2u	1109	1109	14.33	0.00	0.00	0.00
22	B_2u	351	351	5.32	0.00	0.00	0.00
23	B_3g	3240	3240	0.00	115.75	0.75	0.86
24	B_3g	1692	1692	0.00	7.96	0.75	0.86
25	B_3g	1304	1304	0.00	1.30	0.75	0.86
26	B_3g	649	649	0.00	8.12	0.75	0.86
27	B_3g	449	449	0.00	0.05	0.75	0.86
28	B_3u	866	866	101.48	0.00	0.00	0.00
29	B_3u	524	524	18.74	0.00	0.00	0.00
30	B_3u	164	164	1.67	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.707
F8	0.000	-2.707
H9	2.134	1.261
H10	-2.134	1.261
H11	-2.134	-1.261
H12	2.134	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7304	1.3843	1.3843	2.3897	2.3897	1.3421	4.0725	2.1366	2.1366	3.3840	3.3840
C2	2.7304		2.3897	2.3897	1.3843	1.3843	4.0725	1.3421	3.3840	3.3840	2.1366	2.1366
C3	1.3843	2.3897		2.4222	2.7926	1.3897	2.3488	3.6113	1.0828	3.3928	3.8751	2.1628
C4	1.3843	2.3897	2.4222		1.3897	2.7926	2.3488	3.6113	3.3928	1.0828	2.1628	3.8751
C5	2.3897	1.3843	2.7926	1.3897		2.4222	3.6113	2.3488	3.8751	2.1628	1.0828	3.3928
C6	2.3897	1.3843	1.3897	2.7926	2.4222		3.6113	2.3488	2.1628	3.8751	3.3928	1.0828
F7	1.3421	4.0725	2.3488	2.3488	3.6113	3.6113		5.4147	2.5780	2.5780	4.5058	4.5058
F8	4.0725	1.3421	3.6113	3.6113	2.3488	2.3488	5.4147		4.5058	4.5058	2.5780	2.5780
H9	2.1366	3.3840	1.0828	3.3928	3.8751	2.1628	2.5780	4.5058		4.2682	4.9577	2.5221
H10	2.1366	3.3840	3.3928	1.0828	2.1628	3.8751	2.5780	4.5058	4.2682		2.5221	4.9577
H11	3.3840	2.1366	3.8751	2.1628	1.0828	3.3928	4.5058	2.5780	4.9577	2.5221		4.2682
H12	3.3840	2.1366	2.1628	3.8751	3.3928	1.0828	4.5058	2.5780	2.5221	4.9577	4.2682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.964	C1	C3	H9	119.508
C1	C4	C5	118.964	C1	C4	H10	119.508
C2	C5	C4	118.964	C2	C5	H11	119.508
C2	C6	C3	118.964	C2	C6	H12	119.508
C3	C1	C4	122.071	C3	C1	F7	118.964
C3	C6	H12	121.527	C4	C1	F7	118.964
C4	C5	H11	121.527	C5	C2	C6	122.071
C5	C2	F8	118.964	C5	C4	H10	121.527
C6	C2	F8	118.964	C6	C3	H9	121.527

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

using model chemistry: M06-2X/6-311G*

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	0.311
2	C	0.311
3	C	-0.282
4	C	-0.282
5	C	-0.282
6	C	-0.282
7	F	-0.247
8	F	-0.247
9	H	0.251
10	H	0.251
11	H	0.251
12	H	0.251

<r²>	253.746
(<r²>)^1/2	15.929

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

using model chemistry: M06-2X/6-311G*

States and conformations

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