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	hartrees
Energy at 0K	-430.773116
Energy at 298.15K
HF Energy	-430.773116
Nuclear repulsion energy	343.146934

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	3234	3102	0.00	283.56	0.17	0.29
2	A_g	1682	1613	0.00	4.92	0.67	0.81
3	A_g	1307	1254	0.00	22.70	0.10	0.18
4	A_g	1164	1116	0.00	7.03	0.65	0.79
5	A_g	881	845	0.00	34.42	0.07	0.13
6	A_g	459	440	0.00	4.68	0.42	0.59
7	A_u	978	938	0.00	0.00	0.00	0.00
8	A_u	439	422	0.00	0.00	0.00	0.00
9	B_1g	824	790	0.00	0.21	0.75	0.86
10	B_1u	3220	3088	4.61	0.00	0.00	0.00
11	B_1u	1562	1499	269.11	0.00	0.00	0.00
12	B_1u	1252	1201	174.76	0.00	0.00	0.00
13	B_1u	1034	992	1.79	0.00	0.00	0.00
14	B_1u	760	729	58.27	0.00	0.00	0.00
15	B_2g	960	921	0.00	0.30	0.75	0.86
16	B_2g	728	698	0.00	0.46	0.75	0.86
17	B_2g	385	369	0.00	3.44	0.75	0.86
18	B_2u	3234	3102	0.24	0.00	0.00	0.00
19	B_2u	1461	1402	0.53	0.00	0.00	0.00
20	B_2u	1357	1302	0.21	0.00	0.00	0.00
21	B_2u	1110	1065	12.91	0.00	0.00	0.00
22	B_2u	353	338	3.91	0.00	0.00	0.00
23	B_3g	3222	3090	0.00	118.24	0.75	0.86
24	B_3g	1678	1610	0.00	8.09	0.75	0.86
25	B_3g	1306	1252	0.00	1.63	0.75	0.86
26	B_3g	650	623	0.00	6.54	0.75	0.86
27	B_3g	451	432	0.00	0.05	0.75	0.86
28	B_3u	868	832	79.12	0.00	0.00	0.00
29	B_3u	525	504	18.48	0.00	0.00	0.00
30	B_3u	162	155	1.41	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.702
F8	0.000	-2.702
H9	2.131	1.254
H10	-2.131	1.254
H11	-2.131	-1.254
H12	2.131	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7248	1.3808	1.3808	2.3839	2.3839	1.3396	4.0643	2.1337	2.1337	3.3746	3.3746
C2	2.7248		2.3839	2.3839	1.3808	1.3808	4.0643	1.3396	3.3746	3.3746	2.1337	2.1337
C3	1.3808	2.3839		2.4155	2.7848	1.3859	2.3441	3.6034	1.0805	3.3855	3.8650	2.1550
C4	1.3808	2.3839	2.4155		1.3859	2.7848	2.3441	3.6034	3.3855	1.0805	2.1550	3.8650
C5	2.3839	1.3808	2.7848	1.3859		2.4155	3.6034	2.3441	3.8650	2.1550	1.0805	3.3855
C6	2.3839	1.3808	1.3859	2.7848	2.4155		3.6034	2.3441	2.1550	3.8650	3.3855	1.0805
F7	1.3396	4.0643	2.3441	2.3441	3.6034	3.6034		5.4039	2.5762	2.5762	4.4936	4.4936
F8	4.0643	1.3396	3.6034	3.6034	2.3441	2.3441	5.4039		4.4936	4.4936	2.5762	2.5762
H9	2.1337	3.3746	1.0805	3.3855	3.8650	2.1550	2.5762	4.4936		4.2619	4.9454	2.5085
H10	2.1337	3.3746	3.3855	1.0805	2.1550	3.8650	2.5762	4.4936	4.2619		2.5085	4.9454
H11	3.3746	2.1337	3.8650	2.1550	1.0805	3.3855	4.4936	2.5762	4.9454	2.5085		4.2619
H12	3.3746	2.1337	2.1550	3.8650	3.3855	1.0805	4.4936	2.5762	2.5085	4.9454	4.2619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.999	C1	C3	H9	119.705
C1	C4	C5	118.999	C1	C4	H10	119.705
C2	C5	C4	118.999	C2	C5	H11	119.705
C2	C6	C3	118.999	C2	C6	H12	119.705
C3	C1	C4	122.003	C3	C1	F7	118.999
C3	C6	H12	121.297	C4	C1	F7	118.999
C4	C5	H11	121.297	C5	C2	C6	122.003
C5	C2	F8	118.999	C5	C4	H10	121.297
C6	C2	F8	118.999	C6	C3	H9	121.297

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

using model chemistry: mPW1PW91/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	0.278
2	C	0.278
3	C	-0.173
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	F	-0.172
8	F	-0.172
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	252.415
(<r²>)^1/2	15.888

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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