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	hartrees
Energy at 0K	-430.565626
Energy at 298.15K
HF Energy	-430.565626
Nuclear repulsion energy	337.513608

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	3291	3291	0.00	255.28	0.14	0.24
2	A_g	1693	1693	0.00	7.40	0.71	0.83
3	A_g	1264	1264	0.00	18.00	0.12	0.21
4	A_g	1197	1197	0.00	9.66	0.62	0.77
5	A_g	856	856	0.00	37.74	0.12	0.21
6	A_g	453	453	0.00	6.76	0.50	0.67
7	A_u	1005	1005	0.00	0.00	0.00	0.00
8	A_u	438	438	0.00	0.00	0.00	0.00
9	B_1g	854	854	0.00	0.22	0.75	0.86
10	B_1u	3271	3271	4.21	0.00	0.00	0.00
11	B_1u	1558	1558	213.93	0.00	0.00	0.00
12	B_1u	1219	1219	127.34	0.00	0.00	0.00
13	B_1u	1044	1044	9.86	0.00	0.00	0.00
14	B_1u	729	729	58.67	0.00	0.00	0.00
15	B_2g	992	992	0.00	0.19	0.75	0.86
16	B_2g	737	737	0.00	0.00	0.75	0.86
17	B_2g	376	376	0.00	3.93	0.75	0.86
18	B_2u	3288	3288	1.42	0.00	0.00	0.00
19	B_2u	1465	1465	0.10	0.00	0.00	0.00
20	B_2u	1367	1367	0.18	0.00	0.00	0.00
21	B_2u	1139	1139	15.66	0.00	0.00	0.00
22	B_2u	334	334	7.71	0.00	0.00	0.00
23	B_3g	3272	3272	0.00	93.84	0.75	0.86
24	B_3g	1693	1693	0.00	14.34	0.75	0.86
25	B_3g	1337	1337	0.00	0.61	0.75	0.86
26	B_3g	654	654	0.00	10.03	0.75	0.86
27	B_3g	437	437	0.00	0.25	0.75	0.86
28	B_3u	887	887	127.19	0.00	0.00	0.00
29	B_3u	527	527	25.84	0.00	0.00	0.00
30	B_3u	159	159	3.52	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.366
C2	0.000	-1.366
C3	1.226	0.701
C4	-1.226	0.701
C5	-1.226	-0.701
C6	1.226	-0.701
F7	0.000	2.759
F8	0.000	-2.759
H9	2.150	1.266
H10	-2.150	1.266
H11	-2.150	-1.266
H12	2.150	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7313	1.3949	1.3949	2.4031	2.4031	1.3931	4.1244	2.1524	2.1524	3.3982	3.3982
C2	2.7313		2.4031	2.4031	1.3949	1.3949	4.1244	1.3931	3.3982	3.3982	2.1524	2.1524
C3	1.3949	2.4031		2.4528	2.8252	1.4020	2.3955	3.6707	1.0827	3.4234	3.9076	2.1730
C4	1.3949	2.4031	2.4528		1.4020	2.8252	2.3955	3.6707	3.4234	1.0827	2.1730	3.9076
C5	2.4031	1.3949	2.8252	1.4020		2.4528	3.6707	2.3955	3.9076	2.1730	1.0827	3.4234
C6	2.4031	1.3949	1.4020	2.8252	2.4528		3.6707	2.3955	2.1730	3.9076	3.4234	1.0827
F7	1.3931	4.1244	2.3955	2.3955	3.6707	3.6707		5.5175	2.6175	2.6175	4.5630	4.5630
F8	4.1244	1.3931	3.6707	3.6707	2.3955	2.3955	5.5175		4.5630	4.5630	2.6175	2.6175
H9	2.1524	3.3982	1.0827	3.4234	3.9076	2.1730	2.6175	4.5630		4.3001	4.9902	2.5319
H10	2.1524	3.3982	3.4234	1.0827	2.1730	3.9076	2.6175	4.5630	4.3001		2.5319	4.9902
H11	3.3982	2.1524	3.9076	2.1730	1.0827	3.4234	4.5630	2.6175	4.9902	2.5319		4.3001
H12	3.3982	2.1524	2.1730	3.9076	3.4234	1.0827	4.5630	2.6175	2.5319	4.9902	4.3001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.454	C1	C3	H9	120.094
C1	C4	C5	118.454	C1	C4	H10	120.094
C2	C5	C4	118.454	C2	C5	H11	120.094
C2	C6	C3	118.454	C2	C6	H12	120.094
C3	C1	C4	123.091	C3	C1	F7	118.454
C3	C6	H12	121.451	C4	C1	F7	118.454
C4	C5	H11	121.451	C5	C2	C6	123.091
C5	C2	F8	118.454	C5	C4	H10	121.451
C6	C2	F8	118.454	C6	C3	H9	121.451

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

using model chemistry: wB97X-D/SDD

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	0.354
2	C	0.354
3	C	-0.317
4	C	-0.317
5	C	-0.317
6	C	-0.317
7	F	-0.249
8	F	-0.249
9	H	0.265
10	H	0.265
11	H	0.265
12	H	0.265

<r²>	260.890
(<r²>)^1/2	16.152

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

using model chemistry: wB97X-D/SDD

States and conformations

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