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	hartrees
Energy at 0K	-428.589090
Energy at 298.15K	-428.594387
Nuclear repulsion energy	345.461967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3057	0.00
2	A_g	1802	1637	0.00
3	A_g	1383	1256	0.00
4	A_g	1250	1136	0.00
5	A_g	928	843	0.00
6	A_g	490	445	0.00
7	A_u	1089	989	0.00
8	A_u	477	433	0.00
9	B_1g	915	832	0.00
10	B_1u	3348	3042	6.70
11	B_1u	1679	1525	287.10
12	B_1u	1349	1225	220.25
13	B_1u	1103	1002	1.43
14	B_1u	806	732	66.86
15	B_2g	1068	970	0.00
16	B_2g	787	715	0.00
17	B_2g	418	380	0.00
18	B_2u	3364	3056	2.68
19	B_2u	1557	1414	0.13
20	B_2u	1253	1138	0.03
21	B_2u	1147	1042	15.51
22	B_2u	379	344	5.23
23	B_3g	3350	3043	0.00
24	B_3g	1792	1627	0.00
25	B_3g	1418	1288	0.00
26	B_3g	698	634	0.00
27	B_3g	489	444	0.00
28	B_3u	959	871	90.71
29	B_3u	576	524	21.07
30	B_3u	178	162	1.92

Atom	y (Å)	z (Å)
C1	0.000	1.357
C2	0.000	-1.357
C3	1.201	0.691
C4	-1.201	0.691
C5	-1.201	-0.691
C6	1.201	-0.691
F7	0.000	2.681
F8	0.000	-2.681
H9	2.118	1.246
H10	-2.118	1.246
H11	-2.118	-1.246
H12	2.118	-1.246

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7144	1.3736	1.3736	2.3743	2.3743	1.3235	4.0379	2.1204	2.1204	3.3554	3.3554
C2	2.7144		2.3743	2.3743	1.3736	1.3736	4.0379	1.3235	3.3554	3.3554	2.1204	2.1204
C3	1.3736	2.3743		2.4023	2.7713	1.3817	2.3243	3.5791	1.0712	3.3647	3.8423	2.1424
C4	1.3736	2.3743	2.4023		1.3817	2.7713	2.3243	3.5791	3.3647	1.0712	2.1424	3.8423
C5	2.3743	1.3736	2.7713	1.3817		2.4023	3.5791	2.3243	3.8423	2.1424	1.0712	3.3647
C6	2.3743	1.3736	1.3817	2.7713	2.4023		3.5791	2.3243	2.1424	3.8423	3.3647	1.0712
F7	1.3235	4.0379	2.3243	2.3243	3.5791	3.5791		5.3614	2.5580	2.5580	4.4610	4.4610
F8	4.0379	1.3235	3.5791	3.5791	2.3243	2.3243	5.3614		4.4610	4.4610	2.5580	2.5580
H9	2.1204	3.3554	1.0712	3.3647	3.8423	2.1424	2.5580	4.4610		4.2350	4.9135	2.4913
H10	2.1204	3.3554	3.3647	1.0712	2.1424	3.8423	2.5580	4.4610	4.2350		2.4913	4.9135
H11	3.3554	2.1204	3.8423	2.1424	1.0712	3.3647	4.4610	2.5580	4.9135	2.4913		4.2350
H12	3.3554	2.1204	2.1424	3.8423	3.3647	1.0712	4.4610	2.5580	2.4913	4.9135	4.2350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.021	C1	C3	H9	119.785
C1	C4	C5	119.021	C1	C4	H10	119.785
C2	C5	C4	119.021	C2	C5	H11	119.785
C2	C6	C3	119.021	C2	C6	H12	119.785
C3	C1	C4	121.959	C3	C1	F7	119.021
C3	C6	H12	121.194	C4	C1	F7	119.021
C4	C5	H11	121.194	C5	C2	C6	121.959
C5	C2	F8	119.021	C5	C4	H10	121.194
C6	C2	F8	119.021	C6	C3	H9	121.194

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

using model chemistry: HF/cc-pVQZ

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	0.413
2	C	0.413
3	C	-0.240
4	C	-0.240
5	C	-0.240
6	C	-0.240
7	F	-0.313
8	F	-0.313
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

<r²>	250.010
(<r²>)^1/2	15.812

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

using model chemistry: HF/cc-pVQZ

States and conformations

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