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	hartrees
Energy at 0K	-430.842170
Energy at 298.15K
HF Energy	-430.842170
Nuclear repulsion energy	340.887436

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	3213	3213	0.00	298.66	0.18	0.30
2	A_g	1649	1649	0.00	6.04	0.66	0.80
3	A_g	1269	1269	0.00	20.21	0.11	0.20
4	A_g	1158	1158	0.00	6.87	0.64	0.78
5	A_g	860	860	0.00	33.42	0.09	0.17
6	A_g	449	449	0.00	5.00	0.46	0.63
7	A_u	954	954	0.00	0.00	0.00	0.00
8	A_u	430	430	0.00	0.00	0.00	0.00
9	B_1g	810	810	0.00	0.55	0.75	0.86
10	B_1u	3198	3198	7.28	0.00	0.00	0.00
11	B_1u	1537	1537	233.48	0.00	0.00	0.00
12	B_1u	1223	1223	191.75	0.00	0.00	0.00
13	B_1u	1022	1022	2.24	0.00	0.00	0.00
14	B_1u	741	741	63.21	0.00	0.00	0.00
15	B_2g	925	925	0.00	0.49	0.75	0.86
16	B_2g	694	694	0.00	0.28	0.75	0.86
17	B_2g	378	378	0.00	3.67	0.75	0.86
18	B_2u	3212	3212	2.15	0.00	0.00	0.00
19	B_2u	1440	1440	0.70	0.00	0.00	0.00
20	B_2u	1351	1351	0.17	0.00	0.00	0.00
21	B_2u	1102	1102	14.03	0.00	0.00	0.00
22	B_2u	341	341	4.51	0.00	0.00	0.00
23	B_3g	3200	3200	0.00	135.60	0.75	0.86
24	B_3g	1650	1650	0.00	7.78	0.75	0.86
25	B_3g	1298	1298	0.00	1.68	0.75	0.86
26	B_3g	639	639	0.00	7.81	0.75	0.86
27	B_3g	435	435	0.00	0.13	0.75	0.86
28	B_3u	847	847	84.33	0.00	0.00	0.00
29	B_3u	515	515	16.79	0.00	0.00	0.00
30	B_3u	159	159	1.58	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.368
C2	0.000	-1.368
C3	1.216	0.697
C4	-1.216	0.697
C5	-1.216	-0.697
C6	1.216	-0.697
F7	0.000	2.722
F8	0.000	-2.722
H9	2.141	1.261
H10	-2.141	1.261
H11	-2.141	-1.261
H12	2.141	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7364	1.3886	1.3886	2.3965	2.3965	1.3539	4.0903	2.1433	2.1433	3.3901	3.3901
C2	2.7364		2.3965	2.3965	1.3886	1.3886	4.0903	1.3539	3.3901	3.3901	2.1433	2.1433
C3	1.3886	2.3965		2.4313	2.8026	1.3941	2.3619	3.6289	1.0831	3.4032	3.8854	2.1651
C4	1.3886	2.3965	2.4313		1.3941	2.8026	2.3619	3.6289	3.4032	1.0831	2.1651	3.8854
C5	2.3965	1.3886	2.8026	1.3941		2.4313	3.6289	2.3619	3.8854	2.1651	1.0831	3.4032
C6	2.3965	1.3886	1.3941	2.8026	2.4313		3.6289	2.3619	2.1651	3.8854	3.4032	1.0831
F7	1.3539	4.0903	2.3619	2.3619	3.6289	3.6289		5.4442	2.5919	2.5919	4.5215	4.5215
F8	4.0903	1.3539	3.6289	3.6289	2.3619	2.3619	5.4442		4.5215	4.5215	2.5919	2.5919
H9	2.1433	3.3901	1.0831	3.4032	3.8854	2.1651	2.5919	4.5215		4.2811	4.9683	2.5212
H10	2.1433	3.3901	3.4032	1.0831	2.1651	3.8854	2.5919	4.5215	4.2811		2.5212	4.9683
H11	3.3901	2.1433	3.8854	2.1651	1.0831	3.4032	4.5215	2.5919	4.9683	2.5212		4.2811
H12	3.3901	2.1433	2.1651	3.8854	3.4032	1.0831	4.5215	2.5919	2.5212	4.9683	4.2811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.903	C1	C3	H9	119.745
C1	C4	C5	118.903	C1	C4	H10	119.745
C2	C5	C4	118.903	C2	C5	H11	119.745
C2	C6	C3	118.903	C2	C6	H12	119.745
C3	C1	C4	122.195	C3	C1	F7	118.903
C3	C6	H12	121.352	C4	C1	F7	118.903
C4	C5	H11	121.352	C5	C2	C6	122.195
C5	C2	F8	118.903	C5	C4	H10	121.352
C6	C2	F8	118.903	C6	C3	H9	121.352

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

using model chemistry: TPSSh/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	0.256
2	C	0.256
3	C	-0.124
4	C	-0.124
5	C	-0.124
6	C	-0.124
7	F	-0.241
8	F	-0.241
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	255.519
(<r²>)^1/2	15.985

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

using model chemistry: TPSSh/6-311G**

States and conformations

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