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	hartrees
Energy at 0K	-430.359760
Energy at 298.15K
HF Energy	-430.359760
Nuclear repulsion energy	342.393882

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	3237	3102	0.00	273.94	0.17	0.30
2	A_g	1693	1623	0.00	5.74	0.62	0.76
3	A_g	1310	1256	0.00	19.90	0.11	0.20
4	A_g	1166	1118	0.00	5.93	0.66	0.80
5	A_g	880	843	0.00	31.93	0.09	0.17
6	A_g	458	439	0.00	4.72	0.47	0.64
7	A_u	953	913	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	779	0.00	0.48	0.75	0.86
10	B_1u	3222	3088	7.66	0.00	0.00	0.00
11	B_1u	1567	1502	275.65	0.00	0.00	0.00
12	B_1u	1252	1200	170.37	0.00	0.00	0.00
13	B_1u	1032	989	3.25	0.00	0.00	0.00
14	B_1u	757	725	59.36	0.00	0.00	0.00
15	B_2g	933	895	0.00	0.62	0.75	0.86
16	B_2g	711	681	0.00	0.34	0.75	0.86
17	B_2g	385	369	0.00	3.77	0.75	0.86
18	B_2u	3236	3102	2.13	0.00	0.00	0.00
19	B_2u	1465	1404	0.81	0.00	0.00	0.00
20	B_2u	1368	1311	0.24	0.00	0.00	0.00
21	B_2u	1112	1066	15.21	0.00	0.00	0.00
22	B_2u	350	336	4.48	0.00	0.00	0.00
23	B_3g	3224	3090	0.00	122.97	0.75	0.86
24	B_3g	1683	1613	0.00	7.44	0.75	0.86
25	B_3g	1304	1250	0.00	1.50	0.75	0.86
26	B_3g	649	622	0.00	7.63	0.75	0.86
27	B_3g	447	429	0.00	0.09	0.75	0.86
28	B_3u	857	822	96.27	0.00	0.00	0.00
29	B_3u	523	501	19.44	0.00	0.00	0.00
30	B_3u	162	155	1.39	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.708
F8	0.000	-2.708
H9	2.136	1.257
H10	-2.136	1.257
H11	-2.136	-1.257
H12	2.136	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7345	1.3841	1.3841	2.3904	2.3904	1.3410	4.0755	2.1389	2.1389	3.3841	3.3841
C2	2.7345		2.3904	2.3904	1.3841	1.3841	4.0755	1.3410	3.3841	3.3841	2.1389	2.1389
C3	1.3841	2.3904		2.4193	2.7896	1.3890	2.3491	3.6113	1.0842	3.3928	3.8735	2.1607
C4	1.3841	2.3904	2.4193		1.3890	2.7896	2.3491	3.6113	3.3928	1.0842	2.1607	3.8735
C5	2.3904	1.3841	2.7896	1.3890		2.4193	3.6113	2.3491	3.8735	2.1607	1.0842	3.3928
C6	2.3904	1.3841	1.3890	2.7896	2.4193		3.6113	2.3491	2.1607	3.8735	3.3928	1.0842
F7	1.3410	4.0755	2.3491	2.3491	3.6113	3.6113		5.4165	2.5822	2.5822	4.5045	4.5045
F8	4.0755	1.3410	3.6113	3.6113	2.3491	2.3491	5.4165		4.5045	4.5045	2.5822	2.5822
H9	2.1389	3.3841	1.0842	3.3928	3.8735	2.1607	2.5822	4.5045		4.2723	4.9576	2.5150
H10	2.1389	3.3841	3.3928	1.0842	2.1607	3.8735	2.5822	4.5045	4.2723		2.5150	4.9576
H11	3.3841	2.1389	3.8735	2.1607	1.0842	3.3928	4.5045	2.5822	4.9576	2.5150		4.2723
H12	3.3841	2.1389	2.1607	3.8735	3.3928	1.0842	4.5045	2.5822	2.5150	4.9576	4.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.082	C1	C3	H9	119.632
C1	C4	C5	119.082	C1	C4	H10	119.632
C2	C5	C4	119.082	C2	C5	H11	119.632
C2	C6	C3	119.082	C2	C6	H12	119.632
C3	C1	C4	121.836	C3	C1	F7	119.082
C3	C6	H12	121.286	C4	C1	F7	119.082
C4	C5	H11	121.286	C5	C2	C6	121.836
C5	C2	F8	119.082	C5	C4	H10	121.286
C6	C2	F8	119.082	C6	C3	H9	121.286

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

using model chemistry: PBE1PBE/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	0.322
2	C	0.322
3	C	-0.277
4	C	-0.277
5	C	-0.277
6	C	-0.277
7	F	-0.232
8	F	-0.232
9	H	0.232
10	H	0.232
11	H	0.232
12	H	0.232

<r²>	253.533
(<r²>)^1/2	15.923

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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