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	hartrees
Energy at 0K	-428.577438
Energy at 298.15K
HF Energy	-428.577438
Nuclear repulsion energy	345.318501

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	3366	3051	0.00	265.81	0.15	0.26
2	A_g	1803	1634	0.00	2.90	0.75	0.86
3	A_g	1387	1257	0.00	30.50	0.07	0.13
4	A_g	1250	1133	0.00	6.87	0.72	0.84
5	A_g	928	841	0.00	38.56	0.05	0.10
6	A_g	490	444	0.00	4.99	0.41	0.58
7	A_u	1089	987	0.00	0.00	0.00	0.00
8	A_u	477	432	0.00	0.00	0.00	0.00
9	B_1g	915	830	0.00	0.47	0.75	0.86
10	B_1u	3349	3036	6.51	0.00	0.75	0.86
11	B_1u	1681	1523	291.02	0.00	0.00	0.00
12	B_1u	1351	1225	218.43	0.00	0.00	0.00
13	B_1u	1103	1000	1.66	0.00	0.00	0.00
14	B_1u	807	731	65.73	0.00	0.00	0.00
15	B_2g	1068	968	0.00	0.04	0.75	0.86
16	B_2g	787	713	0.00	0.64	0.75	0.86
17	B_2g	418	379	0.00	3.37	0.75	0.86
18	B_2u	3365	3050	2.64	0.00	0.15	0.26
19	B_2u	1557	1411	0.21	0.00	0.00	0.00
20	B_2u	1254	1137	0.01	0.00	0.32	0.49
21	B_2u	1148	1041	16.47	0.00	0.10	0.18
22	B_2u	378	342	5.28	0.00	0.00	0.00
23	B_3g	3351	3038	0.00	108.37	0.75	0.86
24	B_3g	1792	1624	0.00	15.39	0.75	0.86
25	B_3g	1417	1284	0.00	0.63	0.75	0.86
26	B_3g	698	633	0.00	6.15	0.75	0.86
27	B_3g	488	442	0.00	0.00	0.75	0.86
28	B_3u	958	868	91.39	0.00	0.00	0.00
29	B_3u	577	523	21.47	0.00	0.00	0.00
30	B_3u	178	161	1.86	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.358
C2	0.000	-1.358
C3	1.202	0.691
C4	-1.202	0.691
C5	-1.202	-0.691
C6	1.202	-0.691
F7	0.000	2.682
F8	0.000	-2.682
H9	2.119	1.246
H10	-2.119	1.246
H11	-2.119	-1.246
H12	2.119	-1.246

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7158	1.3742	1.3742	2.3752	2.3752	1.3241	4.0399	2.1216	2.1216	3.3567	3.3567
C2	2.7158		2.3752	2.3752	1.3742	1.3742	4.0399	1.3241	3.3567	3.3567	2.1216	2.1216
C3	1.3742	2.3752		2.4031	2.7721	1.3820	2.3255	3.5806	1.0718	3.3662	3.8437	2.1428
C4	1.3742	2.3752	2.4031		1.3820	2.7721	2.3255	3.5806	3.3662	1.0718	2.1428	3.8437
C5	2.3752	1.3742	2.7721	1.3820		2.4031	3.5806	2.3255	3.8437	2.1428	1.0718	3.3662
C6	2.3752	1.3742	1.3820	2.7721	2.4031		3.5806	2.3255	2.1428	3.8437	3.3662	1.0718
F7	1.3241	4.0399	2.3255	2.3255	3.5806	3.5806		5.3639	2.5596	2.5596	4.4626	4.4626
F8	4.0399	1.3241	3.5806	3.5806	2.3255	2.3255	5.3639		4.4626	4.4626	2.5596	2.5596
H9	2.1216	3.3567	1.0718	3.3662	3.8437	2.1428	2.5596	4.4626		4.2372	4.9154	2.4914
H10	2.1216	3.3567	3.3662	1.0718	2.1428	3.8437	2.5596	4.4626	4.2372		2.4914	4.9154
H11	3.3567	2.1216	3.8437	2.1428	1.0718	3.3662	4.4626	2.5596	4.9154	2.4914		4.2372
H12	3.3567	2.1216	2.1428	3.8437	3.3662	1.0718	4.4626	2.5596	2.4914	4.9154	4.2372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.033	C1	C3	H9	119.798
C1	C4	C5	119.033	C1	C4	H10	119.798
C2	C5	C4	119.033	C2	C5	H11	119.798
C2	C6	C3	119.033	C2	C6	H12	119.798
C3	C1	C4	121.934	C3	C1	F7	119.033
C3	C6	H12	121.169	C4	C1	F7	119.033
C4	C5	H11	121.169	C5	C2	C6	121.934
C5	C2	F8	119.033	C5	C4	H10	121.169
C6	C2	F8	119.033	C6	C3	H9	121.169

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

using model chemistry: HF/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	0.273
2	C	0.273
3	C	-0.101
4	C	-0.101
5	C	-0.101
6	C	-0.101
7	F	-0.276
8	F	-0.276
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103

<r²>	250.201
(<r²>)^1/2	15.818

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

using model chemistry: HF/Def2TZVPP

States and conformations

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