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	hartrees
Energy at 0K	-430.397654
Energy at 298.15K
HF Energy	-430.397654
Nuclear repulsion energy	342.322770

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	3235	3104	0.00	276.01	0.17	0.30
2	A_g	1690	1622	0.00	5.78	0.62	0.77
3	A_g	1306	1253	0.00	19.96	0.11	0.20
4	A_g	1166	1119	0.00	5.93	0.66	0.80
5	A_g	879	843	0.00	31.84	0.09	0.17
6	A_g	458	440	0.00	4.78	0.47	0.64
7	A_u	952	914	0.00	0.00	0.00	0.00
8	A_u	436	418	0.00	0.00	0.00	0.00
9	B_1g	813	780	0.00	0.47	0.75	0.86
10	B_1u	3220	3090	7.99	0.00	0.00	0.00
11	B_1u	1565	1502	271.64	0.00	0.00	0.00
12	B_1u	1248	1198	173.28	0.00	0.00	0.00
13	B_1u	1032	991	3.07	0.00	0.00	0.00
14	B_1u	755	725	60.57	0.00	0.00	0.00
15	B_2g	933	895	0.00	0.61	0.75	0.86
16	B_2g	710	681	0.00	0.34	0.75	0.86
17	B_2g	385	369	0.00	3.78	0.75	0.86
18	B_2u	3234	3104	2.45	0.00	0.00	0.00
19	B_2u	1463	1404	0.76	0.00	0.00	0.00
20	B_2u	1366	1311	0.21	0.00	0.00	0.00
21	B_2u	1112	1067	15.16	0.00	0.00	0.00
22	B_2u	350	336	4.53	0.00	0.00	0.00
23	B_3g	3222	3092	0.00	123.93	0.75	0.86
24	B_3g	1680	1612	0.00	7.49	0.75	0.86
25	B_3g	1304	1251	0.00	1.49	0.75	0.86
26	B_3g	649	623	0.00	7.62	0.75	0.86
27	B_3g	448	429	0.00	0.09	0.75	0.86
28	B_3u	857	822	96.24	0.00	0.00	0.00
29	B_3u	522	501	19.41	0.00	0.00	0.00
30	B_3u	162	155	1.42	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.210	0.695
C4	-1.210	0.695
C5	-1.210	-0.695
C6	1.210	-0.695
F7	0.000	2.709
F8	0.000	-2.709
H9	2.136	1.258
H10	-2.136	1.258
H11	-2.136	-1.258
H12	2.136	-1.258

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7340	1.3841	1.3841	2.3903	2.3903	1.3423	4.0763	2.1387	2.1387	3.3839	3.3839
C2	2.7340		2.3903	2.3903	1.3841	1.3841	4.0763	1.3423	3.3839	3.3839	2.1387	2.1387
C3	1.3841	2.3903		2.4194	2.7898	1.3890	2.3500	3.6124	1.0839	3.3927	3.8735	2.1607
C4	1.3841	2.3903	2.4194		1.3890	2.7898	2.3500	3.6124	3.3927	1.0839	2.1607	3.8735
C5	2.3903	1.3841	2.7898	1.3890		2.4194	3.6124	2.3500	3.8735	2.1607	1.0839	3.3927
C6	2.3903	1.3841	1.3890	2.7898	2.4194		3.6124	2.3500	2.1607	3.8735	3.3927	1.0839
F7	1.3423	4.0763	2.3500	2.3500	3.6124	3.6124		5.4186	2.5825	2.5825	4.5054	4.5054
F8	4.0763	1.3423	3.6124	3.6124	2.3500	2.3500	5.4186		4.5054	4.5054	2.5825	2.5825
H9	2.1387	3.3839	1.0839	3.3927	3.8735	2.1607	2.5825	4.5054		4.2718	4.9573	2.5152
H10	2.1387	3.3839	3.3927	1.0839	2.1607	3.8735	2.5825	4.5054	4.2718		2.5152	4.9573
H11	3.3839	2.1387	3.8735	2.1607	1.0839	3.3927	4.5054	2.5825	4.9573	2.5152		4.2718
H12	3.3839	2.1387	2.1607	3.8735	3.3927	1.0839	4.5054	2.5825	2.5152	4.9573	4.2718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.070	C1	C3	H9	119.632
C1	C4	C5	119.070	C1	C4	H10	119.632
C2	C5	C4	119.070	C2	C5	H11	119.632
C2	C6	C3	119.070	C2	C6	H12	119.632
C3	C1	C4	121.860	C3	C1	F7	119.070
C3	C6	H12	121.298	C4	C1	F7	119.070
C4	C5	H11	121.298	C5	C2	C6	121.860
C5	C2	F8	119.070	C5	C4	H10	121.298
C6	C2	F8	119.070	C6	C3	H9	121.298

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

using model chemistry: HSEh1PBE/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	0.320
2	C	0.320
3	C	-0.276
4	C	-0.276
5	C	-0.276
6	C	-0.276
7	F	-0.233
8	F	-0.233
9	H	0.233
10	H	0.233
11	H	0.233
12	H	0.233

<r²>	253.654
(<r²>)^1/2	15.927

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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