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	hartrees
Energy at 0K	-430.704781
Energy at 298.15K
HF Energy	-430.704781
Nuclear repulsion energy	342.684536

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	3213	3076	0.00	291.32	0.13	0.23
2	A_g	1660	1589	0.00	5.29	0.74	0.85
3	A_g	1287	1232	0.00	30.88	0.06	0.11
4	A_g	1158	1109	0.00	7.64	0.59	0.74
5	A_g	871	834	0.00	39.68	0.05	0.09
6	A_g	454	435	0.00	5.37	0.32	0.48
7	A_u	972	930	0.00	0.00	0.00	0.00
8	A_u	431	413	0.00	0.00	0.00	0.00
9	B_1g	817	782	0.00	0.42	0.75	0.86
10	B_1u	3196	3060	4.54	0.00	0.00	0.00
11	B_1u	1543	1477	255.26	0.00	0.00	0.00
12	B_1u	1209	1158	202.99	0.00	0.00	0.00
13	B_1u	985	943	22.05	0.00	0.00	0.00
14	B_1u	728	697	45.21	0.00	0.00	0.00
15	B_2g	947	907	0.00	0.00	0.75	0.86
16	B_2g	680	651	0.00	1.11	0.75	0.86
17	B_2g	378	362	0.00	2.78	0.75	0.86
18	B_2u	3213	3076	0.11	0.00	0.13	0.23
19	B_2u	1451	1389	0.78	0.00	0.00	0.00
20	B_2u	1351	1294	0.00	0.00	0.00	0.00
21	B_2u	1105	1058	11.11	0.00	0.00	0.00
22	B_2u	352	337	4.24	0.00	0.00	0.00
23	B_3g	3201	3064	0.00	114.86	0.75	0.86
24	B_3g	1661	1590	0.00	8.27	0.75	0.86
25	B_3g	1299	1244	0.00	1.33	0.75	0.86
26	B_3g	641	614	0.00	5.50	0.75	0.86
27	B_3g	448	429	0.00	0.02	0.75	0.86
28	B_3u	860	823	74.98	0.00	0.00	0.00
29	B_3u	518	496	19.09	0.00	0.00	0.00
30	B_3u	159	152	1.59	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.705
F8	0.000	-2.705
H9	2.135	1.255
H10	-2.135	1.255
H11	-2.135	-1.255
H12	2.135	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7260	1.3823	1.3823	2.3863	2.3863	1.3423	4.0684	2.1375	2.1375	3.3779	3.3779
C2	2.7260		2.3863	2.3863	1.3823	1.3823	4.0684	1.3423	3.3779	3.3779	2.1375	2.1375
C3	1.3823	2.3863		2.4192	2.7892	1.3881	2.3470	3.6082	1.0818	3.3910	3.8708	2.1573
C4	1.3823	2.3863	2.4192		1.3881	2.7892	2.3470	3.6082	3.3910	1.0818	2.1573	3.8708
C5	2.3863	1.3823	2.7892	1.3881		2.4192	3.6082	2.3470	3.8708	2.1573	1.0818	3.3910
C6	2.3863	1.3823	1.3881	2.7892	2.4192		3.6082	2.3470	2.1573	3.8708	3.3910	1.0818
F7	1.3423	4.0684	2.3470	2.3470	3.6082	3.6082		5.4107	2.5809	2.5809	4.4989	4.4989
F8	4.0684	1.3423	3.6082	3.6082	2.3470	2.3470	5.4107		4.4989	4.4989	2.5809	2.5809
H9	2.1375	3.3779	1.0818	3.3910	3.8708	2.1573	2.5809	4.4989		4.2695	4.9525	2.5097
H10	2.1375	3.3779	3.3910	1.0818	2.1573	3.8708	2.5809	4.4989	4.2695		2.5097	4.9525
H11	3.3779	2.1375	3.8708	2.1573	1.0818	3.3910	4.4989	2.5809	4.9525	2.5097		4.2695
H12	3.3779	2.1375	2.1573	3.8708	3.3910	1.0818	4.4989	2.5809	2.5097	4.9525	4.2695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.945	C1	C3	H9	119.831
C1	C4	C5	118.945	C1	C4	H10	119.831
C2	C5	C4	118.945	C2	C5	H11	119.831
C2	C6	C3	118.945	C2	C6	H12	119.831
C3	C1	C4	122.111	C3	C1	F7	118.945
C3	C6	H12	121.224	C4	C1	F7	118.945
C4	C5	H11	121.224	C5	C2	C6	122.111
C5	C2	F8	118.945	C5	C4	H10	121.224
C6	C2	F8	118.945	C6	C3	H9	121.224

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

using model chemistry: B3PW91/6-311+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	0.096
2	C	0.096
3	C	0.105
4	C	0.105
5	C	0.105
6	C	0.105
7	F	-0.554
8	F	-0.554
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	253.283
(<r²>)^1/2	15.915

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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