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	hartrees
Energy at 0K	-430.693850
Energy at 298.15K
HF Energy	-430.693850
Nuclear repulsion energy	342.370126

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	3093	0.00	271.29	0.18	0.30
2	A_g	1693	1619	0.00	5.48	0.65	0.79
3	A_g	1303	1246	0.00	20.90	0.11	0.19
4	A_g	1168	1117	0.00	6.59	0.67	0.80
5	A_g	880	842	0.00	31.93	0.09	0.17
6	A_g	461	441	0.00	4.84	0.47	0.64
7	A_u	977	934	0.00	0.00	0.00	0.00
8	A_u	438	419	0.00	0.00	0.00	0.00
9	B_1g	827	791	0.00	0.38	0.75	0.86
10	B_1u	3218	3078	4.89	0.00	0.00	0.00
11	B_1u	1563	1495	270.84	0.00	0.00	0.00
12	B_1u	1248	1194	174.13	0.00	0.00	0.00
13	B_1u	1033	988	3.02	0.00	0.00	0.00
14	B_1u	756	723	63.38	0.00	0.00	0.00
15	B_2g	949	907	0.00	0.37	0.75	0.86
16	B_2g	716	685	0.00	0.24	0.75	0.86
17	B_2g	387	371	0.00	3.80	0.75	0.86
18	B_2u	3232	3092	0.49	0.00	0.18	0.30
19	B_2u	1462	1399	0.85	0.00	0.00	0.00
20	B_2u	1329	1271	0.58	0.00	0.00	0.00
21	B_2u	1114	1065	15.38	0.00	0.00	0.00
22	B_2u	353	338	4.60	0.00	0.00	0.00
23	B_3g	3220	3080	0.00	121.38	0.75	0.86
24	B_3g	1685	1612	0.00	8.25	0.75	0.86
25	B_3g	1303	1247	0.00	1.51	0.75	0.86
26	B_3g	654	625	0.00	7.62	0.75	0.86
27	B_3g	455	435	0.00	0.10	0.75	0.86
28	B_3u	865	828	91.17	0.00	0.00	0.00
29	B_3u	527	504	18.38	0.00	0.00	0.00
30	B_3u	163	156	1.69	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.210	0.694
C4	-1.210	0.694
C5	-1.210	-0.694
C6	1.210	-0.694
F7	0.000	2.709
F8	0.000	-2.709
H9	2.135	1.257
H10	-2.135	1.257
H11	-2.135	-1.257
H12	2.135	-1.257

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7308	1.3838	1.3838	2.3890	2.3890	1.3433	4.0741	2.1377	2.1377	3.3817	3.3817
C2	2.7308		2.3890	2.3890	1.3838	1.3838	4.0741	1.3433	3.3817	3.3817	2.1377	2.1377
C3	1.3838	2.3890		2.4204	2.7906	1.3889	2.3498	3.6119	1.0825	3.3921	3.8728	2.1596
C4	1.3838	2.3890	2.4204		1.3889	2.7906	2.3498	3.6119	3.3921	1.0825	2.1596	3.8728
C5	2.3890	1.3838	2.7906	1.3889		2.4204	3.6119	2.3498	3.8728	2.1596	1.0825	3.3921
C6	2.3890	1.3838	1.3889	2.7906	2.4204		3.6119	2.3498	2.1596	3.8728	3.3921	1.0825
F7	1.3433	4.0741	2.3498	2.3498	3.6119	3.6119		5.4173	2.5816	2.5816	4.5039	4.5039
F8	4.0741	1.3433	3.6119	3.6119	2.3498	2.3498	5.4173		4.5039	4.5039	2.5816	2.5816
H9	2.1377	3.3817	1.0825	3.3921	3.8728	2.1596	2.5816	4.5039		4.2699	4.9551	2.5143
H10	2.1377	3.3817	3.3921	1.0825	2.1596	3.8728	2.5816	4.5039	4.2699		2.5143	4.9551
H11	3.3817	2.1377	3.8728	2.1596	1.0825	3.3921	4.5039	2.5816	4.9551	2.5143		4.2699
H12	3.3817	2.1377	2.1596	3.8728	3.3921	1.0825	4.5039	2.5816	2.5143	4.9551	4.2699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.006	C1	C3	H9	119.674
C1	C4	C5	119.006	C1	C4	H10	119.674
C2	C5	C4	119.006	C2	C5	H11	119.674
C2	C6	C3	119.006	C2	C6	H12	119.674
C3	C1	C4	121.989	C3	C1	F7	119.006
C3	C6	H12	121.321	C4	C1	F7	119.006
C4	C5	H11	121.321	C5	C2	C6	121.989
C5	C2	F8	119.006	C5	C4	H10	121.321
C6	C2	F8	119.006	C6	C3	H9	121.321

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

using model chemistry: wB97X-D/6-311G**

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	0.241
2	C	0.241
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	F	-0.231
8	F	-0.231
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

<r²>	253.576
(<r²>)^1/2	15.924

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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