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	hartrees
Energy at 0K	-430.466996
Energy at 298.15K
HF Energy	-430.466996
Nuclear repulsion energy	339.300939

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	3179	3179	0.00	294.39	0.16	0.27
2	A_g	1627	1627	0.00	7.67	0.70	0.82
3	A_g	1268	1268	0.00	14.44	0.18	0.30
4	A_g	1143	1143	0.00	9.46	0.68	0.81
5	A_g	855	855	0.00	33.67	0.10	0.18
6	A_g	446	446	0.00	4.85	0.44	0.61
7	A_u	911	911	0.00	0.00	0.00	0.00
8	A_u	421	421	0.00	0.00	0.00	0.00
9	B_1g	778	778	0.00	6.11	0.75	0.86
10	B_1u	3164	3164	10.90	0.00	0.00	0.00
11	B_1u	1518	1518	225.32	0.00	0.00	0.00
12	B_1u	1221	1221	167.27	0.00	0.00	0.00
13	B_1u	1005	1005	1.17	0.00	0.00	0.00
14	B_1u	733	733	51.89	0.00	0.00	0.00
15	B_2g	890	890	0.00	3.25	0.75	0.86
16	B_2g	663	663	0.00	0.17	0.75	0.86
17	B_2g	368	368	0.00	4.04	0.75	0.86
18	B_2u	3178	3178	6.46	0.00	0.00	0.00
19	B_2u	1421	1421	0.85	0.00	0.00	0.00
20	B_2u	1351	1351	0.14	0.00	0.00	0.00
21	B_2u	1090	1090	12.17	0.00	0.00	0.00
22	B_2u	341	341	3.38	0.00	0.00	0.00
23	B_3g	3166	3166	0.00	137.48	0.75	0.86
24	B_3g	1617	1617	0.00	6.66	0.75	0.86
25	B_3g	1273	1273	0.00	2.57	0.75	0.86
26	B_3g	633	633	0.00	7.71	0.75	0.86
27	B_3g	438	438	0.00	0.16	0.75	0.86
28	B_3u	808	808	70.65	0.00	0.00	0.00
29	B_3u	499	499	9.34	0.00	0.00	0.00
30	B_3u	156	156	1.19	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.378
C2	0.000	-1.378
C3	1.222	0.700
C4	-1.222	0.700
C5	-1.222	-0.700
C6	1.222	-0.700
F7	0.000	2.734
F8	0.000	-2.734
H9	2.152	1.265
H10	-2.152	1.265
H11	-2.152	-1.265
H12	2.152	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7551	1.3971	1.3971	2.4103	2.4103	1.3564	4.1115	2.1545	2.1545	3.4075	3.4075
C2	2.7551		2.4103	2.4103	1.3971	1.3971	4.1115	1.3564	3.4075	3.4075	2.1545	2.1545
C3	1.3971	2.4103		2.4437	2.8165	1.4002	2.3726	3.6449	1.0877	3.4204	3.9040	2.1737
C4	1.3971	2.4103	2.4437		1.4002	2.8165	2.3726	3.6449	3.4204	1.0877	2.1737	3.9040
C5	2.4103	1.3971	2.8165	1.4002		2.4437	3.6449	2.3726	3.9040	2.1737	1.0877	3.4204
C6	2.4103	1.3971	1.4002	2.8165	2.4437		3.6449	2.3726	2.1737	3.9040	3.4204	1.0877
F7	1.3564	4.1115	2.3726	2.3726	3.6449	3.6449		5.4679	2.6054	2.6054	4.5408	4.5408
F8	4.1115	1.3564	3.6449	3.6449	2.3726	2.3726	5.4679		4.5408	4.5408	2.6054	2.6054
H9	2.1545	3.4075	1.0877	3.4204	3.9040	2.1737	2.6054	4.5408		4.3032	4.9915	2.5295
H10	2.1545	3.4075	3.4204	1.0877	2.1737	3.9040	2.6054	4.5408	4.3032		2.5295	4.9915
H11	3.4075	2.1545	3.9040	2.1737	1.0877	3.4204	4.5408	2.6054	4.9915	2.5295		4.3032
H12	3.4075	2.1545	2.1737	3.9040	3.4204	1.0877	4.5408	2.6054	2.5295	4.9915	4.3032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.005	C1	C3	H9	119.725
C1	C4	C5	119.005	C1	C4	H10	119.725
C2	C5	C4	119.005	C2	C5	H11	119.725
C2	C6	C3	119.005	C2	C6	H12	119.725
C3	C1	C4	121.990	C3	C1	F7	119.005
C3	C6	H12	121.270	C4	C1	F7	119.005
C4	C5	H11	121.270	C5	C2	C6	121.990
C5	C2	F8	119.005	C5	C4	H10	121.270
C6	C2	F8	119.005	C6	C3	H9	121.270

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

using model chemistry: B97D3/6-31G**

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	0.349
2	C	0.349
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	F	-0.284
8	F	-0.284
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118

<r²>	257.013
(<r²>)^1/2	16.032

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

using model chemistry: B97D3/6-31G**

States and conformations

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