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	hartrees
Energy at 0K	-430.162044
Energy at 298.15K
HF Energy	-428.549565
Nuclear repulsion energy	342.680993

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	3256	3070	0.00	282.72	0.12	0.22
2	A_g	1662	1567	0.00	5.00	0.71	0.83
3	A_g	1292	1218	0.00	30.80	0.06	0.12
4	A_g	1159	1093	0.00	7.62	0.58	0.74
5	A_g	867	817	0.00	40.18	0.05	0.09
6	A_g	450	424	0.00	5.13	0.33	0.50
7	A_u	962	907	0.00	0.00	0.00	0.00
8	A_u	426	402	0.00	0.00	0.00	0.00
9	B_1g	818	771	0.00	0.67	0.75	0.86
10	B_1u	3234	3049	2.25	0.00	0.00	0.00
11	B_1u	1540	1452	246.68	0.00	0.00	0.00
12	B_1u	1188	1120	167.92	0.00	0.00	0.00
13	B_1u	899	847	86.72	0.00	0.05	0.09
14	B_1u	601	566	3.50	0.00	0.00	0.00
15	B_2g	924	871	0.00	0.03	0.75	0.86
16	B_2g	615	580	0.00	1.78	0.75	0.86
17	B_2g	372	351	0.00	2.40	0.75	0.86
18	B_2u	3256	3069	0.31	0.00	0.16	0.00
19	B_2u	1478	1393	0.48	0.00	0.00	0.00
20	B_2u	1438	1356	0.43	0.00	0.00	0.00
21	B_2u	1102	1039	11.29	0.00	0.00	0.00
22	B_2u	353	333	4.46	0.00	0.00	0.00
23	B_3g	3242	3056	0.00	107.58	0.75	0.86
24	B_3g	1657	1562	0.00	6.01	0.75	0.86
25	B_3g	1291	1217	0.00	1.47	0.75	0.86
26	B_3g	620	585	0.00	5.47	0.75	0.86
27	B_3g	439	414	0.00	0.00	0.75	0.86
28	B_3u	859	810	73.80	0.00	0.00	0.00
29	B_3u	517	488	18.76	0.00	0.00	0.00
30	B_3u	159	150	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.211	0.695
C4	-1.211	0.695
C5	-1.211	-0.695
C6	1.211	-0.695
F7	0.000	2.704
F8	0.000	-2.704
H9	2.133	1.257
H10	-2.133	1.257
H11	-2.133	-1.257
H12	2.133	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7232	1.3826	1.3826	2.3866	2.3866	1.3423	4.0655	2.1354	2.1354	3.3774	3.3774
C2	2.7232		2.3866	2.3866	1.3826	1.3826	4.0655	1.3423	3.3774	3.3774	2.1354	2.1354
C3	1.3826	2.3866		2.4224	2.7926	1.3896	2.3460	3.6081	1.0796	3.3909	3.8720	2.1586
C4	1.3826	2.3866	2.4224		1.3896	2.7926	2.3460	3.6081	3.3909	1.0796	2.1586	3.8720
C5	2.3866	1.3826	2.7926	1.3896		2.4224	3.6081	2.3460	3.8720	2.1586	1.0796	3.3909
C6	2.3866	1.3826	1.3896	2.7926	2.4224		3.6081	2.3460	2.1586	3.8720	3.3909	1.0796
F7	1.3423	4.0655	2.3460	2.3460	3.6081	3.6081		5.4079	2.5772	2.5772	4.4988	4.4988
F8	4.0655	1.3423	3.6081	3.6081	2.3460	2.3460	5.4079		4.4988	4.4988	2.5772	2.5772
H9	2.1354	3.3774	1.0796	3.3909	3.8720	2.1586	2.5772	4.4988		4.2656	4.9515	2.5143
H10	2.1354	3.3774	3.3909	1.0796	2.1586	3.8720	2.5772	4.4988	4.2656		2.5143	4.9515
H11	3.3774	2.1354	3.8720	2.1586	1.0796	3.3909	4.4988	2.5772	4.9515	2.5143		4.2656
H12	3.3774	2.1354	2.1586	3.8720	3.3909	1.0796	4.4988	2.5772	2.5143	4.9515	4.2656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.834	C1	C3	H9	119.777
C1	C4	C5	118.834	C1	C4	H10	119.777
C2	C5	C4	118.834	C2	C5	H11	119.777
C2	C6	C3	118.834	C2	C6	H12	119.777
C3	C1	C4	122.332	C3	C1	F7	118.834
C3	C6	H12	121.389	C4	C1	F7	118.834
C4	C5	H11	121.389	C5	C2	C6	122.332
C5	C2	F8	118.834	C5	C4	H10	121.389
C6	C2	F8	118.834	C6	C3	H9	121.389

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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