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	hartrees
Energy at 0K	-430.266579
Energy at 298.15K
HF Energy	-430.266579
Nuclear repulsion energy	338.634412

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	3155	3136	0.00	315.07	0.16	0.27
2	A_g	1624	1615	0.00	6.66	0.63	0.78
3	A_g	1265	1257	0.00	17.85	0.14	0.25
4	A_g	1107	1101	0.00	8.49	0.69	0.81
5	A_g	851	846	0.00	33.51	0.09	0.17
6	A_g	440	438	0.00	4.67	0.45	0.62
7	A_u	924	918	0.00	0.00	0.00	0.00
8	A_u	420	418	0.00	0.00	0.00	0.00
9	B_1g	782	778	0.00	4.64	0.75	0.86
10	B_1u	3140	3122	6.22	0.00	0.00	0.00
11	B_1u	1498	1489	243.52	0.00	0.00	0.00
12	B_1u	1199	1193	144.61	0.00	0.00	0.00
13	B_1u	988	983	1.90	0.00	0.00	0.00
14	B_1u	727	723	53.34	0.00	0.00	0.00
15	B_2g	908	903	0.00	2.59	0.75	0.86
16	B_2g	695	691	0.00	0.08	0.75	0.86
17	B_2g	371	369	0.00	4.02	0.75	0.86
18	B_2u	3154	3136	0.63	0.00	0.00	0.00
19	B_2u	1408	1399	1.14	0.00	0.00	0.00
20	B_2u	1369	1361	0.04	0.00	0.00	0.00
21	B_2u	1059	1052	15.10	0.00	0.00	0.00
22	B_2u	336	335	2.98	0.00	0.00	0.00
23	B_3g	3142	3124	0.00	144.50	0.75	0.86
24	B_3g	1616	1607	0.00	6.07	0.75	0.86
25	B_3g	1234	1226	0.00	3.08	0.75	0.86
26	B_3g	622	619	0.00	8.06	0.75	0.86
27	B_3g	429	426	0.00	0.15	0.75	0.86
28	B_3u	824	819	61.19	0.00	0.00	0.00
29	B_3u	507	504	14.19	0.00	0.00	0.00
30	B_3u	155	154	0.99	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.382
C2	0.000	-1.382
C3	1.223	0.701
C4	-1.223	0.701
C5	-1.223	-0.701
C6	1.223	-0.701
F7	0.000	2.739
F8	0.000	-2.739
H9	2.161	1.273
H10	-2.161	1.273
H11	-2.161	-1.273
H12	2.161	-1.273

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7641	1.3993	1.3993	2.4155	2.4155	1.3568	4.1208	2.1633	2.1633	3.4228	3.4228
C2	2.7641		2.4155	2.4155	1.3993	1.3993	4.1208	1.3568	3.4228	3.4228	2.1633	2.1633
C3	1.3993	2.4155		2.4452	2.8189	1.4025	2.3762	3.6509	1.0983	3.4311	3.9169	2.1855
C4	1.3993	2.4155	2.4452		1.4025	2.8189	2.3762	3.6509	3.4311	1.0983	2.1855	3.9169
C5	2.4155	1.3993	2.8189	1.4025		2.4452	3.6509	2.3762	3.9169	2.1855	1.0983	3.4311
C6	2.4155	1.3993	1.4025	2.8189	2.4452		3.6509	2.3762	2.1855	3.9169	3.4311	1.0983
F7	1.3568	4.1208	2.3762	2.3762	3.6509	3.6509		5.4776	2.6110	2.6110	4.5563	4.5563
F8	4.1208	1.3568	3.6509	3.6509	2.3762	2.3762	5.4776		4.5563	4.5563	2.6110	2.6110
H9	2.1633	3.4228	1.0983	3.4311	3.9169	2.1855	2.6110	4.5563		4.3212	5.0151	2.5454
H10	2.1633	3.4228	3.4311	1.0983	2.1855	3.9169	2.6110	4.5563	4.3212		2.5454	5.0151
H11	3.4228	2.1633	3.9169	2.1855	1.0983	3.4311	4.5563	2.6110	5.0151	2.5454		4.3212
H12	3.4228	2.1633	2.1855	3.9169	3.4311	1.0983	4.5563	2.6110	2.5454	5.0151	4.3212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.110	C1	C3	H9	119.540
C1	C4	C5	119.110	C1	C4	H10	119.540
C2	C5	C4	119.110	C2	C5	H11	119.540
C2	C6	C3	119.110	C2	C6	H12	119.540
C3	C1	C4	121.781	C3	C1	F7	119.110
C3	C6	H12	121.350	C4	C1	F7	119.110
C4	C5	H11	121.350	C5	C2	C6	121.781
C5	C2	F8	119.110	C5	C4	H10	121.350
C6	C2	F8	119.110	C6	C3	H9	121.350

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.110
2	C	0.110
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	F	-0.137
8	F	-0.137
9	H	0.003
10	H	0.003
11	H	0.003
12	H	0.003

<r²>	258.322
(<r²>)^1/2	16.072

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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