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	hartrees
Energy at 0K	-430.619314
Energy at 298.15K
HF Energy	-430.619314
Nuclear repulsion energy	340.500890

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	3157	3116	0.00	314.10	0.14	0.24
2	A_g	1600	1580	0.00	5.69	0.75	0.85
3	A_g	1232	1216	0.00	31.74	0.06	0.11
4	A_g	1141	1126	0.00	8.61	0.53	0.69
5	A_g	845	834	0.00	40.54	0.05	0.10
6	A_g	447	441	0.00	6.10	0.30	0.47
7	A_u	936	924	0.00	0.00	0.00	0.00
8	A_u	420	415	0.00	0.00	0.00	0.00
9	B_1g	786	776	0.00	0.48	0.75	0.86
10	B_1u	3140	3099	8.32	0.00	0.00	0.00
11	B_1u	1497	1478	221.26	0.00	0.00	0.00
12	B_1u	1167	1152	225.43	0.00	0.00	0.00
13	B_1u	972	959	17.31	0.00	0.00	0.00
14	B_1u	714	704	56.18	0.00	0.00	0.00
15	B_2g	914	903	0.00	0.01	0.75	0.86
16	B_2g	662	653	0.00	1.20	0.75	0.86
17	B_2g	365	360	0.00	2.88	0.75	0.86
18	B_2u	3156	3115	2.65	0.00	0.00	0.00
19	B_2u	1413	1395	0.99	0.00	0.00	0.00
20	B_2u	1333	1316	0.05	0.00	0.00	0.00
21	B_2u	1089	1075	10.66	0.00	0.00	0.00
22	B_2u	345	340	3.84	0.00	0.00	0.00
23	B_3g	3144	3103	0.00	126.33	0.75	0.86
24	B_3g	1607	1586	0.00	7.63	0.75	0.86
25	B_3g	1278	1262	0.00	1.41	0.75	0.86
26	B_3g	631	623	0.00	5.66	0.75	0.86
27	B_3g	443	437	0.00	0.04	0.75	0.86
28	B_3u	827	816	70.85	0.00	0.00	0.00
29	B_3u	500	493	18.73	0.00	0.00	0.00
30	B_3u	154	152	1.48	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.725
F8	0.000	-2.725
H9	2.145	1.259
H10	-2.145	1.259
H11	-2.145	-1.259
H12	2.145	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7392	1.3900	1.3900	2.3990	2.3990	1.3555	4.0947	2.1480	2.1480	3.3928	3.3928
C2	2.7392		2.3990	2.3990	1.3900	1.3900	4.0947	1.3555	3.3928	3.3928	2.1480	2.1480
C3	1.3900	2.3990		2.4338	2.8057	1.3958	2.3644	3.6329	1.0846	3.4086	3.8901	2.1659
C4	1.3900	2.3990	2.4338		1.3958	2.8057	2.3644	3.6329	3.4086	1.0846	2.1659	3.8901
C5	2.3990	1.3900	2.8057	1.3958		2.4338	3.6329	2.3644	3.8901	2.1659	1.0846	3.4086
C6	2.3990	1.3900	1.3958	2.8057	2.4338		3.6329	2.3644	2.1659	3.8901	3.4086	1.0846
F7	1.3555	4.0947	2.3644	2.3644	3.6329	3.6329		5.4503	2.5983	2.5983	4.5249	4.5249
F8	4.0947	1.3555	3.6329	3.6329	2.3644	2.3644	5.4503		4.5249	4.5249	2.5983	2.5983
H9	2.1480	3.3928	1.0846	3.4086	3.8901	2.1659	2.5983	4.5249		4.2903	4.9746	2.5180
H10	2.1480	3.3928	3.4086	1.0846	2.1659	3.8901	2.5983	4.5249	4.2903		2.5180	4.9746
H11	3.3928	2.1480	3.8901	2.1659	1.0846	3.4086	4.5249	2.5983	4.9746	2.5180		4.2903
H12	3.3928	2.1480	2.1659	3.8901	3.4086	1.0846	4.5249	2.5983	2.5180	4.9746	4.2903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.896	C1	C3	H9	119.952
C1	C4	C5	118.896	C1	C4	H10	119.952
C2	C5	C4	118.896	C2	C5	H11	119.952
C2	C6	C3	118.896	C2	C6	H12	119.952
C3	C1	C4	122.208	C3	C1	F7	118.896
C3	C6	H12	121.152	C4	C1	F7	118.896
C4	C5	H11	121.152	C5	C2	C6	122.208
C5	C2	F8	118.896	C5	C4	H10	121.152
C6	C2	F8	118.896	C6	C3	H9	121.152

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.164
2	C	0.164
3	C	0.078
4	C	0.078
5	C	0.078
6	C	0.078
7	F	-0.550
8	F	-0.550
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	256.394
(<r²>)^1/2	16.012

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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