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	hartrees
Energy at 0K	-430.412153
Energy at 298.15K
HF Energy	-430.412153
Nuclear repulsion energy	343.040650

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	3228	3102	0.00	286.95	0.17	0.29
2	A_g	1683	1617	0.00	4.87	0.66	0.80
3	A_g	1310	1259	0.00	22.70	0.10	0.18
4	A_g	1159	1114	0.00	7.08	0.66	0.79
5	A_g	881	847	0.00	34.45	0.07	0.13
6	A_g	458	440	0.00	4.62	0.42	0.60
7	A_u	973	935	0.00	0.00	0.00	0.00
8	A_u	438	421	0.00	0.00	0.00	0.00
9	B_1g	821	789	0.00	0.26	0.75	0.86
10	B_1u	3213	3088	4.42	0.00	0.00	0.00
11	B_1u	1561	1500	275.58	0.00	0.00	0.00
12	B_1u	1252	1203	168.01	0.00	0.00	0.00
13	B_1u	1031	991	1.89	0.00	0.00	0.00
14	B_1u	760	731	56.91	0.00	0.00	0.00
15	B_2g	956	919	0.00	0.34	0.75	0.86
16	B_2g	726	698	0.00	0.45	0.75	0.86
17	B_2g	385	370	0.00	3.45	0.75	0.86
18	B_2u	3227	3101	0.14	0.00	0.00	0.00
19	B_2u	1460	1403	0.54	0.00	0.00	0.00
20	B_2u	1362	1308	0.26	0.00	0.00	0.00
21	B_2u	1106	1063	13.04	0.00	0.00	0.00
22	B_2u	353	339	3.82	0.00	0.00	0.00
23	B_3g	3215	3090	0.00	119.72	0.75	0.86
24	B_3g	1678	1613	0.00	7.85	0.75	0.86
25	B_3g	1299	1249	0.00	1.72	0.75	0.86
26	B_3g	648	623	0.00	6.54	0.75	0.86
27	B_3g	449	432	0.00	0.04	0.75	0.86
28	B_3u	865	831	79.23	0.00	0.00	0.00
29	B_3u	524	503	18.90	0.00	0.00	0.00
30	B_3u	161	155	1.35	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.363
C2	0.000	-1.363
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	2.133	1.256
H10	-2.133	1.256
H11	-2.133	-1.256
H12	2.133	-1.256

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7264	1.3816	1.3816	2.3852	2.3852	1.3389	4.0654	2.1354	2.1354	3.3774	3.3774
C2	2.7264		2.3852	2.3852	1.3816	1.3816	4.0654	1.3389	3.3774	3.3774	2.1354	2.1354
C3	1.3816	2.3852		2.4165	2.7860	1.3865	2.3442	3.6040	1.0821	3.3879	3.8678	2.1570
C4	1.3816	2.3852	2.4165		1.3865	2.7860	2.3442	3.6040	3.3879	1.0821	2.1570	3.8678
C5	2.3852	1.3816	2.7860	1.3865		2.4165	3.6040	2.3442	3.8678	2.1570	1.0821	3.3879
C6	2.3852	1.3816	1.3865	2.7860	2.4165		3.6040	2.3442	2.1570	3.8678	3.3879	1.0821
F7	1.3389	4.0654	2.3442	2.3442	3.6040	3.6040		5.4043	2.5770	2.5770	4.4958	4.4958
F8	4.0654	1.3389	3.6040	3.6040	2.3442	2.3442	5.4043		4.4958	4.4958	2.5770	2.5770
H9	2.1354	3.3774	1.0821	3.3879	3.8678	2.1570	2.5770	4.4958		4.2654	4.9497	2.5113
H10	2.1354	3.3774	3.3879	1.0821	2.1570	3.8678	2.5770	4.4958	4.2654		2.5113	4.9497
H11	3.3774	2.1354	3.8678	2.1570	1.0821	3.3879	4.4958	2.5770	4.9497	2.5113		4.2654
H12	3.3774	2.1354	2.1570	3.8678	3.3879	1.0821	4.4958	2.5770	2.5113	4.9497	4.2654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.008	C1	C3	H9	119.678
C1	C4	C5	119.008	C1	C4	H10	119.678
C2	C5	C4	119.008	C2	C5	H11	119.678
C2	C6	C3	119.008	C2	C6	H12	119.678
C3	C1	C4	121.984	C3	C1	F7	119.008
C3	C6	H12	121.314	C4	C1	F7	119.008
C4	C5	H11	121.314	C5	C2	C6	121.984
C5	C2	F8	119.008	C5	C4	H10	121.314
C6	C2	F8	119.008	C6	C3	H9	121.314

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

using model chemistry: PBE1PBE/cc-pVTZ

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	0.267
2	C	0.267
3	C	-0.189
4	C	-0.189
5	C	-0.189
6	C	-0.189
7	F	-0.165
8	F	-0.165
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	252.579
(<r²>)^1/2	15.893

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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