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	hartrees
Energy at 0K	-430.900885
Energy at 298.15K
HF Energy	-430.900885
Nuclear repulsion energy	341.849752

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	3213	3093	0.00	293.61	0.14	0.25
2	A_g	1649	1587	0.00	5.20	0.71	0.83
3	A_g	1269	1222	0.00	26.03	0.06	0.12
4	A_g	1163	1119	0.00	7.23	0.61	0.76
5	A_g	869	836	0.00	36.22	0.06	0.11
6	A_g	458	441	0.00	5.42	0.38	0.55
7	A_u	968	931	0.00	0.00	0.00	0.00
8	A_u	438	421	0.00	0.00	0.00	0.00
9	B_1g	816	786	0.00	0.01	0.75	0.86
10	B_1u	3199	3079	4.57	0.00	0.00	0.00
11	B_1u	1542	1485	236.42	0.00	0.00	0.00
12	B_1u	1229	1183	202.92	0.00	0.00	0.00
13	B_1u	1030	992	1.26	0.00	0.00	0.00
14	B_1u	748	720	66.26	0.00	0.00	0.00
15	B_2g	948	912	0.00	0.11	0.75	0.86
16	B_2g	716	689	0.00	0.55	0.75	0.86
17	B_2g	376	362	0.00	3.09	0.75	0.86
18	B_2u	3212	3092	0.43	0.00	0.00	0.00
19	B_2u	1446	1392	0.53	0.00	0.00	0.00
20	B_2u	1330	1280	0.01	0.00	0.00	0.00
21	B_2u	1109	1067	12.06	0.00	0.00	0.00
22	B_2u	348	335	4.28	0.00	0.00	0.00
23	B_3g	3201	3081	0.00	117.94	0.75	0.86
24	B_3g	1652	1590	0.00	8.59	0.75	0.86
25	B_3g	1309	1260	0.00	1.40	0.75	0.86
26	B_3g	650	625	0.00	6.59	0.75	0.86
27	B_3g	450	433	0.00	0.08	0.75	0.86
28	B_3u	859	827	75.41	0.00	0.00	0.00
29	B_3u	520	501	19.14	0.00	0.00	0.00
30	B_3u	160	154	1.59	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.212	0.695
C4	-1.212	0.695
C5	-1.212	-0.695
C6	1.212	-0.695
F7	0.000	2.715
F8	0.000	-2.715
H9	2.135	1.256
H10	-2.135	1.256
H11	-2.135	-1.256
H12	2.135	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7277	1.3840	1.3840	2.3892	2.3892	1.3509	4.0786	2.1379	2.1379	3.3801	3.3801
C2	2.7277		2.3892	2.3892	1.3840	1.3840	4.0786	1.3509	3.3801	3.3801	2.1379	2.1379
C3	1.3840	2.3892		2.4237	2.7943	1.3905	2.3552	3.6189	1.0805	3.3938	3.8745	2.1592
C4	1.3840	2.3892	2.4237		1.3905	2.7943	2.3552	3.6189	3.3938	1.0805	2.1592	3.8745
C5	2.3892	1.3840	2.7943	1.3905		2.4237	3.6189	2.3552	3.8745	2.1592	1.0805	3.3938
C6	2.3892	1.3840	1.3905	2.7943	2.4237		3.6189	2.3552	2.1592	3.8745	3.3938	1.0805
F7	1.3509	4.0786	2.3552	2.3552	3.6189	3.6189		5.4295	2.5856	2.5856	4.5089	4.5089
F8	4.0786	1.3509	3.6189	3.6189	2.3552	2.3552	5.4295		4.5089	4.5089	2.5856	2.5856
H9	2.1379	3.3801	1.0805	3.3938	3.8745	2.1592	2.5856	4.5089		4.2704	4.9549	2.5130
H10	2.1379	3.3801	3.3938	1.0805	2.1592	3.8745	2.5856	4.5089	4.2704		2.5130	4.9549
H11	3.3801	2.1379	3.8745	2.1592	1.0805	3.3938	4.5089	2.5856	4.9549	2.5130		4.2704
H12	3.3801	2.1379	2.1592	3.8745	3.3938	1.0805	4.5089	2.5856	2.5130	4.9549	4.2704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.885	C1	C3	H9	119.823
C1	C4	C5	118.885	C1	C4	H10	119.823
C2	C5	C4	118.885	C2	C5	H11	119.823
C2	C6	C3	118.885	C2	C6	H12	119.823
C3	C1	C4	122.229	C3	C1	F7	118.885
C3	C6	H12	121.292	C4	C1	F7	118.885
C4	C5	H11	121.292	C5	C2	C6	122.229
C5	C2	F8	118.885	C5	C4	H10	121.292
C6	C2	F8	118.885	C6	C3	H9	121.292

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

using model chemistry: B3LYP/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	0.245
2	C	0.245
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	F	-0.212
8	F	-0.212
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	254.665
(<r²>)^1/2	15.958

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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