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	hartrees
Energy at 0K	-430.792624
Energy at 298.15K
HF Energy	-430.792624
Nuclear repulsion energy	343.097229

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	3237	3237	0.00	286.34	0.14	0.24
2	A_g	1680	1680	0.00	4.84	0.69	0.82
3	A_g	1304	1304	0.00	26.39	0.06	0.12
4	A_g	1164	1164	0.00	7.09	0.63	0.77
5	A_g	881	881	0.00	36.60	0.06	0.11
6	A_g	459	459	0.00	5.03	0.39	0.56
7	A_u	974	974	0.00	0.00	0.00	0.00
8	A_u	438	438	0.00	0.00	0.00	0.00
9	B_1g	821	821	0.00	0.00	0.75	0.86
10	B_1u	3222	3222	4.12	0.00	0.00	0.00
11	B_1u	1561	1561	270.73	0.00	0.00	0.00
12	B_1u	1249	1249	185.64	0.00	0.00	0.00
13	B_1u	1034	1034	2.26	0.00	0.00	0.00
14	B_1u	760	760	60.01	0.00	0.00	0.00
15	B_2g	955	955	0.00	0.12	0.75	0.86
16	B_2g	724	724	0.00	0.55	0.75	0.86
17	B_2g	383	383	0.00	2.99	0.75	0.86
18	B_2u	3236	3236	0.10	0.00	0.00	0.00
19	B_2u	1461	1461	0.63	0.00	0.00	0.00
20	B_2u	1357	1357	0.09	0.00	0.00	0.00
21	B_2u	1110	1110	12.43	0.00	0.00	0.00
22	B_2u	353	353	4.08	0.00	0.00	0.00
23	B_3g	3224	3224	0.00	114.28	0.75	0.86
24	B_3g	1678	1678	0.00	8.24	0.75	0.86
25	B_3g	1307	1307	0.00	1.45	0.75	0.86
26	B_3g	650	650	0.00	6.46	0.75	0.86
27	B_3g	451	451	0.00	0.04	0.75	0.86
28	B_3u	866	866	75.78	0.00	0.00	0.00
29	B_3u	525	525	19.84	0.00	0.00	0.00
30	B_3u	161	161	1.42	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	2.702
F8	0.000	-2.702
H9	2.132	1.254
H10	-2.132	1.254
H11	-2.132	-1.254
H12	2.132	-1.254

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7241	1.3809	1.3809	2.3839	2.3839	1.3402	4.0643	2.1344	2.1344	3.3745	3.3745
C2	2.7241		2.3839	2.3839	1.3809	1.3809	4.0643	1.3402	3.3745	3.3745	2.1344	2.1344
C3	1.3809	2.3839		2.4161	2.7855	1.3863	2.3443	3.6039	1.0806	3.3865	3.8659	2.1551
C4	1.3809	2.3839	2.4161		1.3863	2.7855	2.3443	3.6039	3.3865	1.0806	2.1551	3.8659
C5	2.3839	1.3809	2.7855	1.3863		2.4161	3.6039	2.3443	3.8659	2.1551	1.0806	3.3865
C6	2.3839	1.3809	1.3863	2.7855	2.4161		3.6039	2.3443	2.1551	3.8659	3.3865	1.0806
F7	1.3402	4.0643	2.3443	2.3443	3.6039	3.6039		5.4044	2.5771	2.5771	4.4939	4.4939
F8	4.0643	1.3402	3.6039	3.6039	2.3443	2.3443	5.4044		4.4939	4.4939	2.5771	2.5771
H9	2.1344	3.3745	1.0806	3.3865	3.8659	2.1551	2.5771	4.4939		4.2634	4.9463	2.5079
H10	2.1344	3.3745	3.3865	1.0806	2.1551	3.8659	2.5771	4.4939	4.2634		2.5079	4.9463
H11	3.3745	2.1344	3.8659	2.1551	1.0806	3.3865	4.4939	2.5771	4.9463	2.5079		4.2634
H12	3.3745	2.1344	2.1551	3.8659	3.3865	1.0806	4.4939	2.5771	2.5079	4.9463	4.2634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.974	C1	C3	H9	119.762
C1	C4	C5	118.974	C1	C4	H10	119.762
C2	C5	C4	118.974	C2	C5	H11	119.762
C2	C6	C3	118.974	C2	C6	H12	119.762
C3	C1	C4	122.051	C3	C1	F7	118.974
C3	C6	H12	121.263	C4	C1	F7	118.974
C4	C5	H11	121.263	C5	C2	C6	122.051
C5	C2	F8	118.974	C5	C4	H10	121.263
C6	C2	F8	118.974	C6	C3	H9	121.263

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

using model chemistry: mPW1PW91/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	0.237
2	C	0.237
3	C	-0.139
4	C	-0.139
5	C	-0.139
6	C	-0.139
7	F	-0.195
8	F	-0.195
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118

<r²>	252.585
(<r²>)^1/2	15.893

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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