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	hartrees
Energy at 0K	-430.758479
Energy at 298.15K
HF Energy	-430.758479
Nuclear repulsion energy	343.034583

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	3239	3094	0.00	282.32	0.14	0.25
2	A_g	1688	1612	0.00	4.92	0.71	0.83
3	A_g	1301	1243	0.00	26.81	0.06	0.12
4	A_g	1172	1120	0.00	7.11	0.62	0.77
5	A_g	882	842	0.00	36.47	0.06	0.11
6	A_g	462	442	0.00	5.16	0.39	0.56
7	A_u	988	943	0.00	0.00	0.00	0.00
8	A_u	441	421	0.00	0.00	0.00	0.00
9	B_1g	831	794	0.00	0.05	0.75	0.86
10	B_1u	3224	3079	3.94	0.00	0.00	0.00
11	B_1u	1564	1494	269.49	0.00	0.00	0.00
12	B_1u	1251	1195	193.22	0.00	0.00	0.00
13	B_1u	1038	991	2.15	0.00	0.00	0.00
14	B_1u	760	726	62.92	0.00	0.00	0.00
15	B_2g	967	924	0.00	0.04	0.75	0.86
16	B_2g	731	698	0.00	0.51	0.75	0.86
17	B_2g	385	368	0.00	3.06	0.75	0.86
18	B_2u	3238	3093	0.11	0.00	0.14	0.25
19	B_2u	1466	1400	0.69	0.00	0.00	0.00
20	B_2u	1324	1265	0.21	0.00	0.00	0.00
21	B_2u	1118	1068	13.04	0.00	0.00	0.00
22	B_2u	356	340	4.13	0.00	0.00	0.00
23	B_3g	3226	3081	0.00	112.43	0.75	0.86
24	B_3g	1684	1608	0.00	8.68	0.75	0.86
25	B_3g	1314	1255	0.00	1.35	0.75	0.86
26	B_3g	655	625	0.00	6.42	0.75	0.86
27	B_3g	458	437	0.00	0.05	0.75	0.86
28	B_3u	873	834	78.55	0.00	0.00	0.00
29	B_3u	529	505	20.39	0.00	0.00	0.00
30	B_3u	162	155	1.43	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	2.703
F8	0.000	-2.703
H9	2.132	1.253
H10	-2.132	1.253
H11	-2.132	-1.253
H12	2.132	-1.253

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7240	1.3811	1.3811	2.3840	2.3840	1.3408	4.0649	2.1351	2.1351	3.3744	3.3744
C2	2.7240		2.3840	2.3840	1.3811	1.3811	4.0649	1.3408	3.3744	3.3744	2.1351	2.1351
C3	1.3811	2.3840		2.4165	2.7859	1.3863	2.3450	3.6045	1.0806	3.3872	3.8663	2.1546
C4	1.3811	2.3840	2.4165		1.3863	2.7859	2.3450	3.6045	3.3872	1.0806	2.1546	3.8663
C5	2.3840	1.3811	2.7859	1.3863		2.4165	3.6045	2.3450	3.8663	2.1546	1.0806	3.3872
C6	2.3840	1.3811	1.3863	2.7859	2.4165		3.6045	2.3450	2.1546	3.8663	3.3872	1.0806
F7	1.3408	4.0649	2.3450	2.3450	3.6045	3.6045		5.4057	2.5784	2.5784	4.4942	4.4942
F8	4.0649	1.3408	3.6045	3.6045	2.3450	2.3450	5.4057		4.4942	4.4942	2.5784	2.5784
H9	2.1351	3.3744	1.0806	3.3872	3.8663	2.1546	2.5784	4.4942		4.2647	4.9467	2.5066
H10	2.1351	3.3744	3.3872	1.0806	2.1546	3.8663	2.5784	4.4942	4.2647		2.5066	4.9467
H11	3.3744	2.1351	3.8663	2.1546	1.0806	3.3872	4.4942	2.5784	4.9467	2.5066		4.2647
H12	3.3744	2.1351	2.1546	3.8663	3.3872	1.0806	4.4942	2.5784	2.5066	4.9467	4.2647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.969	C1	C3	H9	119.807
C1	C4	C5	118.969	C1	C4	H10	119.807
C2	C5	C4	118.969	C2	C5	H11	119.807
C2	C6	C3	118.969	C2	C6	H12	119.807
C3	C1	C4	122.062	C3	C1	F7	118.969
C3	C6	H12	121.224	C4	C1	F7	118.969
C4	C5	H11	121.224	C5	C2	C6	122.062
C5	C2	F8	118.969	C5	C4	H10	121.224
C6	C2	F8	118.969	C6	C3	H9	121.224

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

using model chemistry: wB97X-D/Def2TZVPP

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	0.260
2	C	0.260
3	C	-0.151
4	C	-0.151
5	C	-0.151
6	C	-0.151
7	F	-0.211
8	F	-0.211
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

<r²>	252.700
(<r²>)^1/2	15.897

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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