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	hartrees
Energy at 0K	-430.450476
Energy at 298.15K
HF Energy	-430.450476
Nuclear repulsion energy	342.993886

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	3228	3103	0.00	287.52	0.17	0.29
2	A_g	1680	1614	0.00	4.93	0.67	0.80
3	A_g	1305	1255	0.00	22.72	0.10	0.18
4	A_g	1160	1115	0.00	7.05	0.66	0.79
5	A_g	880	846	0.00	34.39	0.07	0.13
6	A_g	459	441	0.00	4.68	0.42	0.59
7	A_u	974	936	0.00	0.00	0.00	0.00
8	A_u	439	422	0.00	0.00	0.00	0.00
9	B_1g	821	789	0.00	0.24	0.75	0.86
10	B_1u	3214	3089	4.54	0.00	0.00	0.00
11	B_1u	1559	1498	271.32	0.00	0.00	0.00
12	B_1u	1249	1200	171.78	0.00	0.00	0.00
13	B_1u	1032	992	1.75	0.00	0.00	0.00
14	B_1u	759	730	58.20	0.00	0.00	0.00
15	B_2g	957	919	0.00	0.33	0.75	0.86
16	B_2g	726	698	0.00	0.46	0.75	0.86
17	B_2g	384	369	0.00	3.46	0.75	0.86
18	B_2u	3228	3102	0.18	0.00	0.17	0.00
19	B_2u	1459	1402	0.51	0.00	0.00	0.00
20	B_2u	1360	1307	0.22	0.00	0.00	0.00
21	B_2u	1107	1064	13.02	0.00	0.00	0.00
22	B_2u	352	338	3.86	0.00	0.00	0.00
23	B_3g	3216	3091	0.00	119.98	0.75	0.86
24	B_3g	1676	1611	0.00	7.93	0.75	0.86
25	B_3g	1301	1250	0.00	1.70	0.75	0.86
26	B_3g	649	624	0.00	6.56	0.75	0.86
27	B_3g	450	432	0.00	0.05	0.75	0.86
28	B_3u	865	832	79.46	0.00	0.00	0.00
29	B_3u	524	503	18.92	0.00	0.00	0.00
30	B_3u	161	155	1.37	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.703
F8	0.000	-2.703
H9	2.132	1.256
H10	-2.132	1.256
H11	-2.132	-1.256
H12	2.132	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7259	1.3814	1.3814	2.3849	2.3849	1.3401	4.0660	2.1349	2.1349	3.3768	3.3768
C2	2.7259		2.3849	2.3849	1.3814	1.3814	4.0660	1.3401	3.3768	3.3768	2.1349	2.1349
C3	1.3814	2.3849		2.4165	2.7860	1.3865	2.3450	3.6048	1.0816	3.3874	3.8673	2.1567
C4	1.3814	2.3849	2.4165		1.3865	2.7860	2.3450	3.6048	3.3874	1.0816	2.1567	3.8673
C5	2.3849	1.3814	2.7860	1.3865		2.4165	3.6048	2.3450	3.8673	2.1567	1.0816	3.3874
C6	2.3849	1.3814	1.3865	2.7860	2.4165		3.6048	2.3450	2.1567	3.8673	3.3874	1.0816
F7	1.3401	4.0660	2.3450	2.3450	3.6048	3.6048		5.4061	2.5772	2.5772	4.4963	4.4963
F8	4.0660	1.3401	3.6048	3.6048	2.3450	2.3450	5.4061		4.4963	4.4963	2.5772	2.5772
H9	2.1349	3.3768	1.0816	3.3874	3.8673	2.1567	2.5772	4.4963		4.2644	4.9488	2.5110
H10	2.1349	3.3768	3.3874	1.0816	2.1567	3.8673	2.5772	4.4963	4.2644		2.5110	4.9488
H11	3.3768	2.1349	3.8673	2.1567	1.0816	3.3874	4.4963	2.5772	4.9488	2.5110		4.2644
H12	3.3768	2.1349	2.1567	3.8673	3.3874	1.0816	4.4963	2.5772	2.5110	4.9488	4.2644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.999	C1	C3	H9	119.680
C1	C4	C5	118.999	C1	C4	H10	119.680
C2	C5	C4	118.999	C2	C5	H11	119.680
C2	C6	C3	118.999	C2	C6	H12	119.680
C3	C1	C4	122.002	C3	C1	F7	118.999
C3	C6	H12	121.321	C4	C1	F7	118.999
C4	C5	H11	121.321	C5	C2	C6	122.002
C5	C2	F8	118.999	C5	C4	H10	121.321
C6	C2	F8	118.999	C6	C3	H9	121.321

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.273
2	C	0.273
3	C	-0.187
4	C	-0.187
5	C	-0.187
6	C	-0.187
7	F	-0.169
8	F	-0.169
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135

<r²>	252.681
(<r²>)^1/2	15.896

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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