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	hartrees
Energy at 0K	-430.744291
Energy at 298.15K
HF Energy	-430.744291
Nuclear repulsion energy	340.226553

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	3219	3123	0.00	301.63	0.16	0.27
2	A_g	1667	1617	0.00	6.41	0.65	0.79
3	A_g	1291	1252	0.00	19.09	0.13	0.24
4	A_g	1144	1109	0.00	8.28	0.69	0.82
5	A_g	871	845	0.00	32.14	0.09	0.17
6	A_g	454	440	0.00	4.59	0.45	0.62
7	A_u	967	938	0.00	0.00	0.00	0.00
8	A_u	436	423	0.00	0.00	0.00	0.00
9	B_1g	819	795	0.00	3.88	0.75	0.86
10	B_1u	3204	3108	6.07	0.00	0.00	0.00
11	B_1u	1544	1498	243.91	0.00	0.00	0.00
12	B_1u	1237	1199	160.70	0.00	0.00	0.00
13	B_1u	1020	990	1.74	0.00	0.00	0.00
14	B_1u	745	723	58.39	0.00	0.00	0.00
15	B_2g	951	923	0.00	2.24	0.75	0.86
16	B_2g	720	699	0.00	0.09	0.75	0.86
17	B_2g	384	372	0.00	4.13	0.75	0.86
18	B_2u	3218	3122	0.95	0.00	0.00	0.00
19	B_2u	1443	1400	0.69	0.00	0.00	0.00
20	B_2u	1356	1315	0.42	0.00	0.00	0.00
21	B_2u	1092	1059	14.46	0.00	0.00	0.00
22	B_2u	346	335	3.87	0.00	0.00	0.00
23	B_3g	3207	3110	0.00	138.71	0.75	0.86
24	B_3g	1660	1610	0.00	7.79	0.75	0.86
25	B_3g	1282	1244	0.00	2.49	0.75	0.86
26	B_3g	645	625	0.00	7.77	0.75	0.86
27	B_3g	444	431	0.00	0.15	0.75	0.86
28	B_3u	861	835	64.40	0.00	0.00	0.00
29	B_3u	528	512	12.51	0.00	0.00	0.00
30	B_3u	162	157	1.51	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.375
C2	0.000	-1.375
C3	1.217	0.699
C4	-1.217	0.699
C5	-1.217	-0.699
C6	1.217	-0.699
F7	0.000	2.726
F8	0.000	-2.726
H9	2.148	1.267
H10	-2.148	1.267
H11	-2.148	-1.267
H12	2.148	-1.267

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7500	1.3923	1.3923	2.4044	2.4044	1.3513	4.1013	2.1510	2.1510	3.4048	3.4048
C2	2.7500		2.4044	2.4044	1.3923	1.3923	4.1013	1.3513	3.4048	3.4048	2.1510	2.1510
C3	1.3923	2.4044		2.4340	2.8066	1.3973	2.3649	3.6348	1.0908	3.4129	3.8971	2.1747
C4	1.3923	2.4044	2.4340		1.3973	2.8066	2.3649	3.6348	3.4129	1.0908	2.1747	3.8971
C5	2.4044	1.3923	2.8066	1.3973		2.4340	3.6348	2.3649	3.8971	2.1747	1.0908	3.4129
C6	2.4044	1.3923	1.3973	2.8066	2.4340		3.6348	2.3649	2.1747	3.8971	3.4129	1.0908
F7	1.3513	4.1013	2.3649	2.3649	3.6348	3.6348		5.4526	2.5973	2.5973	4.5341	4.5341
F8	4.1013	1.3513	3.6348	3.6348	2.3649	2.3649	5.4526		4.5341	4.5341	2.5973	2.5973
H9	2.1510	3.4048	1.0908	3.4129	3.8971	2.1747	2.5973	4.5341		4.2966	4.9877	2.5331
H10	2.1510	3.4048	3.4129	1.0908	2.1747	3.8971	2.5973	4.5341	4.2966		2.5331	4.9877
H11	3.4048	2.1510	3.8971	2.1747	1.0908	3.4129	4.5341	2.5973	4.9877	2.5331		4.2966
H12	3.4048	2.1510	2.1747	3.8971	3.4129	1.0908	4.5341	2.5973	2.5331	4.9877	4.2966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.064	C1	C3	H9	119.562
C1	C4	C5	119.064	C1	C4	H10	119.562
C2	C5	C4	119.064	C2	C5	H11	119.562
C2	C6	C3	119.064	C2	C6	H12	119.562
C3	C1	C4	121.873	C3	C1	F7	119.064
C3	C6	H12	121.375	C4	C1	F7	119.064
C4	C5	H11	121.375	C5	C2	C6	121.873
C5	C2	F8	119.064	C5	C4	H10	121.375
C6	C2	F8	119.064	C6	C3	H9	121.375

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

using model chemistry: B3LYP/cc-pVDZ

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	0.131
2	C	0.131
3	C	0.024
4	C	0.024
5	C	0.024
6	C	0.024
7	F	-0.169
8	F	-0.169
9	H	-0.005
10	H	-0.005
11	H	-0.005
12	H	-0.005

<r²>	256.389
(<r²>)^1/2	16.012

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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