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	hartrees
Energy at 0K	-428.455153
Energy at 298.15K
HF Energy	-428.455153
Nuclear repulsion energy	343.418490

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	3380	3077	0.00	265.40	0.14	0.24
2	A_g	1801	1640	0.00	3.88	0.69	0.82
3	A_g	1370	1247	0.00	41.18	0.06	0.11
4	A_g	1237	1126	0.00	7.74	0.69	0.82
5	A_g	920	837	0.00	41.94	0.04	0.08
6	A_g	484	441	0.00	5.23	0.33	0.49
7	A_u	1065	970	0.00	0.00	0.00	0.00
8	A_u	471	429	0.00	0.00	0.00	0.00
9	B_1g	904	823	0.00	1.47	0.75	0.86
10	B_1u	3363	3062	5.35	0.00	0.00	0.00
11	B_1u	1665	1516	282.30	0.00	0.00	0.00
12	B_1u	1321	1203	211.50	0.00	0.00	0.00
13	B_1u	1093	995	5.32	0.00	0.00	0.00
14	B_1u	792	722	69.86	0.00	0.75	0.86
15	B_2g	1036	943	0.00	0.19	0.75	0.86
16	B_2g	761	693	0.00	1.15	0.75	0.86
17	B_2g	410	374	0.00	3.36	0.75	0.86
18	B_2u	3379	3077	1.61	0.00	0.00	0.00
19	B_2u	1545	1407	0.16	0.00	0.09	0.16
20	B_2u	1272	1158	0.00	0.00	0.02	0.05
21	B_2u	1153	1050	12.19	0.00	0.00	0.00
22	B_2u	373	339	5.98	0.00	0.25	0.40
23	B_3g	3365	3064	0.00	108.44	0.75	0.86
24	B_3g	1802	1640	0.00	18.07	0.75	0.86
25	B_3g	1396	1271	0.00	0.66	0.75	0.86
26	B_3g	693	631	0.00	4.96	0.75	0.86
27	B_3g	481	438	0.00	0.01	0.75	0.86
28	B_3u	947	862	92.74	0.00	0.00	0.00
29	B_3u	563	512	21.90	0.00	0.00	0.00
30	B_3u	176	160	2.10	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.361
C2	0.000	-1.361
C3	1.208	0.694
C4	-1.208	0.694
C5	-1.208	-0.694
C6	1.208	-0.694
F7	0.000	2.697
F8	0.000	-2.697
H9	2.131	1.253
H10	-2.131	1.253
H11	-2.131	-1.253
H12	2.131	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7212	1.3798	1.3798	2.3839	2.3839	1.3365	4.0577	2.1338	2.1338	3.3726	3.3726
C2	2.7212		2.3839	2.3839	1.3798	1.3798	4.0577	1.3365	3.3726	3.3726	2.1338	2.1338
C3	1.3798	2.3839		2.4166	2.7872	1.3887	2.3390	3.6003	1.0789	3.3858	3.8659	2.1553
C4	1.3798	2.3839	2.4166		1.3887	2.7872	2.3390	3.6003	3.3858	1.0789	2.1553	3.8659
C5	2.3839	1.3798	2.7872	1.3887		2.4166	3.6003	2.3390	3.8659	2.1553	1.0789	3.3858
C6	2.3839	1.3798	1.3887	2.7872	2.4166		3.6003	2.3390	2.1553	3.8659	3.3858	1.0789
F7	1.3365	4.0577	2.3390	2.3390	3.6003	3.6003		5.3943	2.5740	2.5740	4.4887	4.4887
F8	4.0577	1.3365	3.6003	3.6003	2.3390	2.3390	5.3943		4.4887	4.4887	2.5740	2.5740
H9	2.1338	3.3726	1.0789	3.3858	3.8659	2.1553	2.5740	4.4887		4.2621	4.9447	2.5068
H10	2.1338	3.3726	3.3858	1.0789	2.1553	3.8659	2.5740	4.4887	4.2621		2.5068	4.9447
H11	3.3726	2.1338	3.8659	2.1553	1.0789	3.3858	4.4887	2.5740	4.9447	2.5068		4.2621
H12	3.3726	2.1338	2.1553	3.8659	3.3858	1.0789	4.4887	2.5740	2.5068	4.9447	4.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.872	C1	C3	H9	119.918
C1	C4	C5	118.872	C1	C4	H10	119.918
C2	C5	C4	118.872	C2	C5	H11	119.918
C2	C6	C3	118.872	C2	C6	H12	119.918
C3	C1	C4	122.256	C3	C1	F7	118.872
C3	C6	H12	121.210	C4	C1	F7	118.872
C4	C5	H11	121.210	C5	C2	C6	122.256
C5	C2	F8	118.872	C5	C4	H10	121.210
C6	C2	F8	118.872	C6	C3	H9	121.210

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

using model chemistry: HF/aug-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	0.810
2	C	0.810
3	C	0.385
4	C	0.385
5	C	0.385
6	C	0.385
7	F	-0.792
8	F	-0.792
9	H	-0.393
10	H	-0.393
11	H	-0.393
12	H	-0.393

<r²>	252.838
(<r²>)^1/2	15.901

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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