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	hartrees
Energy at 0K	-430.458713
Energy at 298.15K
HF Energy	-430.458713
Nuclear repulsion energy	339.372003

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	3289	3289	0.00	257.74	0.15	0.26
2	A_g	1714	1714	0.00	5.61	0.74	0.85
3	A_g	1323	1323	0.00	15.15	0.17	0.29
4	A_g	1192	1192	0.00	9.52	0.69	0.82
5	A_g	887	887	0.00	30.65	0.11	0.20
6	A_g	461	461	0.00	5.18	0.46	0.63
7	A_u	1018	1018	0.00	0.00	0.00	0.00
8	A_u	450	450	0.00	0.00	0.00	0.00
9	B_1g	861	861	0.00	5.08	0.75	0.86
10	B_1u	3274	3274	1.31	0.00	0.00	0.00
11	B_1u	1593	1593	200.15	0.00	0.00	0.00
12	B_1u	1270	1270	99.00	0.00	0.00	0.00
13	B_1u	1055	1055	4.15	0.00	0.00	0.00
14	B_1u	752	752	44.70	0.00	0.00	0.00
15	B_2g	992	992	0.00	2.35	0.75	0.86
16	B_2g	719	719	0.00	0.00	0.75	0.86
17	B_2g	383	383	0.00	3.66	0.75	0.86
18	B_2u	3287	3287	0.17	0.00	0.00	0.00
19	B_2u	1479	1479	0.04	0.00	0.00	0.00
20	B_2u	1366	1366	0.00	0.00	0.00	0.00
21	B_2u	1134	1134	11.05	0.00	0.00	0.00
22	B_2u	337	337	7.86	0.00	0.00	0.00
23	B_3g	3276	3276	0.00	116.43	0.75	0.86
24	B_3g	1708	1708	0.00	10.41	0.75	0.86
25	B_3g	1336	1336	0.00	1.72	0.75	0.86
26	B_3g	662	662	0.00	7.90	0.75	0.86
27	B_3g	440	440	0.00	0.41	0.75	0.86
28	B_3u	882	882	117.89	0.00	0.00	0.00
29	B_3u	523	523	12.68	0.00	0.00	0.00
30	B_3u	163	163	3.71	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.217	0.697
C4	-1.217	0.697
C5	-1.217	-0.697
C6	1.217	-0.697
F7	0.000	2.744
F8	0.000	-2.744
H9	2.139	1.264
H10	-2.139	1.264
H11	-2.139	-1.264
H12	2.139	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7251	1.3874	1.3874	2.3927	2.3927	1.3818	4.1069	2.1410	2.1410	3.3871	3.3871
C2	2.7251		2.3927	2.3927	1.3874	1.3874	4.1069	1.3818	3.3871	3.3871	2.1410	2.1410
C3	1.3874	2.3927		2.4350	2.8060	1.3945	2.3818	3.6506	1.0816	3.4038	3.8872	2.1668
C4	1.3874	2.3927	2.4350		1.3945	2.8060	2.3818	3.6506	3.4038	1.0816	2.1668	3.8872
C5	2.3927	1.3874	2.8060	1.3945		2.4350	3.6506	2.3818	3.8872	2.1668	1.0816	3.4038
C6	2.3927	1.3874	1.3945	2.8060	2.4350		3.6506	2.3818	2.1668	3.8872	3.4038	1.0816
F7	1.3818	4.1069	2.3818	2.3818	3.6506	3.6506		5.4888	2.6011	2.6011	4.5432	4.5432
F8	4.1069	1.3818	3.6506	3.6506	2.3818	2.3818	5.4888		4.5432	4.5432	2.6011	2.6011
H9	2.1410	3.3871	1.0816	3.4038	3.8872	2.1668	2.6011	4.5432		4.2775	4.9686	2.5279
H10	2.1410	3.3871	3.4038	1.0816	2.1668	3.8872	2.6011	4.5432	4.2775		2.5279	4.9686
H11	3.3871	2.1410	3.8872	2.1668	1.0816	3.4038	4.5432	2.6011	4.9686	2.5279		4.2775
H12	3.3871	2.1410	2.1668	3.8872	3.4038	1.0816	4.5432	2.6011	2.5279	4.9686	4.2775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.655	C1	C3	H9	119.746
C1	C4	C5	118.655	C1	C4	H10	119.746
C2	C5	C4	118.655	C2	C5	H11	119.746
C2	C6	C3	118.655	C2	C6	H12	119.746
C3	C1	C4	122.690	C3	C1	F7	118.655
C3	C6	H12	121.599	C4	C1	F7	118.655
C4	C5	H11	121.599	C5	C2	C6	122.690
C5	C2	F8	118.655	C5	C4	H10	121.599
C6	C2	F8	118.655	C6	C3	H9	121.599

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

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

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	0.289
2	C	0.289
3	C	-0.168
4	C	-0.168
5	C	-0.168
6	C	-0.168
7	F	-0.352
8	F	-0.352
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	258.220
(<r²>)^1/2	16.069

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

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

States and conformations

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