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	hartrees
Energy at 0K	-430.431503
Energy at 298.15K
HF Energy	-430.431503
Nuclear repulsion energy	343.005049

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	3230	3230	0.00	289.68	0.14	0.24
2	A_g	1681	1681	0.00	4.77	0.68	0.81
3	A_g	1307	1307	0.00	26.42	0.07	0.12
4	A_g	1159	1159	0.00	7.15	0.63	0.78
5	A_g	881	881	0.00	36.62	0.06	0.11
6	A_g	458	458	0.00	4.98	0.39	0.56
7	A_u	970	970	0.00	0.00	0.00	0.00
8	A_u	437	437	0.00	0.00	0.00	0.00
9	B_1g	819	819	0.00	0.00	0.75	0.86
10	B_1u	3216	3216	3.99	0.00	0.00	0.00
11	B_1u	1559	1559	276.66	0.00	0.00	0.00
12	B_1u	1249	1249	179.58	0.00	0.00	0.00
13	B_1u	1031	1031	2.37	0.00	0.00	0.00
14	B_1u	759	759	58.76	0.00	0.00	0.00
15	B_2g	950	950	0.00	0.13	0.75	0.86
16	B_2g	722	722	0.00	0.55	0.75	0.86
17	B_2g	382	382	0.00	3.01	0.75	0.86
18	B_2u	3230	3230	0.05	0.00	0.00	0.00
19	B_2u	1459	1459	0.65	0.00	0.00	0.00
20	B_2u	1362	1362	0.12	0.00	0.00	0.00
21	B_2u	1107	1107	12.55	0.00	0.00	0.00
22	B_2u	353	353	4.00	0.00	0.00	0.00
23	B_3g	3218	3218	0.00	115.53	0.75	0.86
24	B_3g	1678	1678	0.00	8.04	0.75	0.86
25	B_3g	1301	1301	0.00	1.53	0.75	0.86
26	B_3g	648	648	0.00	6.47	0.75	0.86
27	B_3g	450	450	0.00	0.04	0.75	0.86
28	B_3u	863	863	76.24	0.00	0.00	0.00
29	B_3u	523	523	20.34	0.00	0.00	0.00
30	B_3u	161	161	1.36	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
C3	1.209	0.693
C4	-1.209	0.693
C5	-1.209	-0.693
C6	1.209	-0.693
F7	0.000	2.702
F8	0.000	-2.702
H9	2.133	1.255
H10	-2.133	1.255
H11	-2.133	-1.255
H12	2.133	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7254	1.3815	1.3815	2.3850	2.3850	1.3396	4.0650	2.1360	2.1360	3.3771	3.3771
C2	2.7254		2.3850	2.3850	1.3815	1.3815	4.0650	1.3396	3.3771	3.3771	2.1360	2.1360
C3	1.3815	2.3850		2.4170	2.7866	1.3868	2.3444	3.6043	1.0821	3.3887	3.8685	2.1570
C4	1.3815	2.3850	2.4170		1.3868	2.7866	2.3444	3.6043	3.3887	1.0821	2.1570	3.8685
C5	2.3850	1.3815	2.7866	1.3868		2.4170	3.6043	2.3444	3.8685	2.1570	1.0821	3.3887
C6	2.3850	1.3815	1.3868	2.7866	2.4170		3.6043	2.3444	2.1570	3.8685	3.3887	1.0821
F7	1.3396	4.0650	2.3444	2.3444	3.6043	3.6043		5.4046	2.5777	2.5777	4.4960	4.4960
F8	4.0650	1.3396	3.6043	3.6043	2.3444	2.3444	5.4046		4.4960	4.4960	2.5777	2.5777
H9	2.1360	3.3771	1.0821	3.3887	3.8685	2.1570	2.5777	4.4960		4.2665	4.9504	2.5107
H10	2.1360	3.3771	3.3887	1.0821	2.1570	3.8685	2.5777	4.4960	4.2665		2.5107	4.9504
H11	3.3771	2.1360	3.8685	2.1570	1.0821	3.3887	4.4960	2.5777	4.9504	2.5107		4.2665
H12	3.3771	2.1360	2.1570	3.8685	3.3887	1.0821	4.4960	2.5777	2.5107	4.9504	4.2665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.979	C1	C3	H9	119.735
C1	C4	C5	118.979	C1	C4	H10	119.735
C2	C5	C4	118.979	C2	C5	H11	119.735
C2	C6	C3	118.979	C2	C6	H12	119.735
C3	C1	C4	122.042	C3	C1	F7	118.979
C3	C6	H12	121.286	C4	C1	F7	118.979
C4	C5	H11	121.286	C5	C2	C6	122.042
C5	C2	F8	118.979	C5	C4	H10	121.286
C6	C2	F8	118.979	C6	C3	H9	121.286

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

using model chemistry: PBE1PBE/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	0.225
2	C	0.225
3	C	-0.136
4	C	-0.136
5	C	-0.136
6	C	-0.136
7	F	-0.191
8	F	-0.191
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	252.736
(<r²>)^1/2	15.898

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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