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	hartrees
Energy at 0K	-430.671190
Energy at 298.15K
HF Energy	-430.671190
Nuclear repulsion energy	342.414625

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	3246	3246	0.00	264.92	0.17	0.30
2	A_g	1699	1699	0.00	4.59	0.64	0.78
3	A_g	1324	1324	0.00	20.24	0.10	0.19
4	A_g	1156	1156	0.00	6.65	0.68	0.81
5	A_g	885	885	0.00	32.66	0.09	0.17
6	A_g	459	459	0.00	4.62	0.49	0.66
7	A_u	974	974	0.00	0.00	0.00	0.00
8	A_u	435	435	0.00	0.00	0.00	0.00
9	B_1g	827	827	0.00	0.34	0.75	0.86
10	B_1u	3232	3232	1.90	0.00	0.00	0.00
11	B_1u	1571	1571	287.35	0.00	0.00	0.00
12	B_1u	1258	1258	157.03	0.00	0.00	0.00
13	B_1u	1029	1029	3.46	0.00	0.00	0.00
14	B_1u	759	759	57.05	0.00	0.00	0.00
15	B_2g	945	945	0.00	0.41	0.75	0.86
16	B_2g	712	712	0.00	0.29	0.75	0.86
17	B_2g	388	388	0.00	3.70	0.75	0.86
18	B_2u	3245	3245	0.44	0.00	0.17	0.30
19	B_2u	1462	1462	0.76	0.00	0.00	0.00
20	B_2u	1320	1320	0.76	0.00	0.10	0.00
21	B_2u	1102	1102	14.63	0.00	0.00	0.00
22	B_2u	351	351	5.24	0.00	0.00	0.00
23	B_3g	3235	3235	0.00	117.56	0.75	0.86
24	B_3g	1690	1690	0.00	8.24	0.75	0.86
25	B_3g	1293	1293	0.00	1.40	0.75	0.86
26	B_3g	648	648	0.00	8.12	0.75	0.86
27	B_3g	449	449	0.00	0.05	0.75	0.86
28	B_3u	865	865	95.14	0.00	0.00	0.00
29	B_3u	524	524	18.67	0.00	0.00	0.00
30	B_3u	163	163	1.77	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
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	2.133	1.262
H10	-2.133	1.262
H11	-2.133	-1.262
H12	2.133	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7287	1.3841	1.3841	2.3891	2.3891	1.3423	4.0710	2.1354	2.1354	3.3833	3.3833
C2	2.7287		2.3891	2.3891	1.3841	1.3841	4.0710	1.3423	3.3833	3.3833	2.1354	2.1354
C3	1.3841	2.3891		2.4228	2.7930	1.3896	2.3484	3.6108	1.0821	3.3921	3.8747	2.1629
C4	1.3841	2.3891	2.4228		1.3896	2.7930	2.3484	3.6108	3.3921	1.0821	2.1629	3.8747
C5	2.3891	1.3841	2.7930	1.3896		2.4228	3.6108	2.3484	3.8747	2.1629	1.0821	3.3921
C6	2.3891	1.3841	1.3896	2.7930	2.4228		3.6108	2.3484	2.1629	3.8747	3.3921	1.0821
F7	1.3423	4.0710	2.3484	2.3484	3.6108	3.6108		5.4134	2.5762	2.5762	4.5055	4.5055
F8	4.0710	1.3423	3.6108	3.6108	2.3484	2.3484	5.4134		4.5055	4.5055	2.5762	2.5762
H9	2.1354	3.3833	1.0821	3.3921	3.8747	2.1629	2.5762	4.5055		4.2659	4.9566	2.5239
H10	2.1354	3.3833	3.3921	1.0821	2.1629	3.8747	2.5762	4.5055	4.2659		2.5239	4.9566
H11	3.3833	2.1354	3.8747	2.1629	1.0821	3.3921	4.5055	2.5762	4.9566	2.5239		4.2659
H12	3.3833	2.1354	2.1629	3.8747	3.3921	1.0821	4.5055	2.5762	2.5239	4.9566	4.2659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.931	C1	C3	H9	119.461
C1	C4	C5	118.931	C1	C4	H10	119.461
C2	C5	C4	118.931	C2	C5	H11	119.461
C2	C6	C3	118.931	C2	C6	H12	119.461
C3	C1	C4	122.138	C3	C1	F7	118.931
C3	C6	H12	121.608	C4	C1	F7	118.931
C4	C5	H11	121.608	C5	C2	C6	122.138
C5	C2	F8	118.931	C5	C4	H10	121.608
C6	C2	F8	118.931	C6	C3	H9	121.608

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	0.240
2	C	0.240
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	F	-0.243
8	F	-0.243
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

<r²>	253.649
(<r²>)^1/2	15.926

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)