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	hartrees
Energy at 0K	-430.790738
Energy at 298.15K
HF Energy	-430.790738
Nuclear repulsion energy	339.635058

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	3218	3113	0.00	323.17	0.13	0.23
2	A_g	1641	1587	0.00	5.15	0.75	0.86
3	A_g	1254	1213	0.00	32.98	0.06	0.12
4	A_g	1153	1115	0.00	8.97	0.56	0.72
5	A_g	854	826	0.00	40.83	0.05	0.10
6	A_g	444	430	0.00	5.77	0.31	0.47
7	A_u	950	919	0.00	0.00	0.00	0.00
8	A_u	427	413	0.00	0.00	0.00	0.00
9	B_1g	805	779	0.00	0.32	0.75	0.86
10	B_1u	3203	3098	6.66	0.00	0.00	0.00
11	B_1u	1523	1473	229.25	0.00	0.00	0.00
12	B_1u	1199	1160	206.11	0.00	0.00	0.00
13	B_1u	1016	982	6.06	0.00	0.00	0.00
14	B_1u	731	707	67.69	0.00	0.00	0.00
15	B_2g	929	898	0.00	0.00	0.75	0.86
16	B_2g	698	675	0.00	0.77	0.75	0.86
17	B_2g	368	356	0.00	2.88	0.75	0.86
18	B_2u	3217	3112	1.88	0.00	0.00	0.00
19	B_2u	1433	1387	0.55	0.00	0.00	0.00
20	B_2u	1368	1323	0.01	0.00	0.00	0.00
21	B_2u	1098	1062	10.20	0.00	0.00	0.00
22	B_2u	338	327	4.54	0.00	0.00	0.00
23	B_3g	3205	3100	0.00	130.40	0.75	0.86
24	B_3g	1656	1602	0.00	8.64	0.75	0.86
25	B_3g	1289	1247	0.00	1.41	0.75	0.86
26	B_3g	633	613	0.00	5.43	0.75	0.86
27	B_3g	430	416	0.00	0.07	0.75	0.86
28	B_3u	844	817	75.19	0.00	0.00	0.00
29	B_3u	505	489	18.41	0.00	0.00	0.00
30	B_3u	156	151	1.72	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.221	0.700
C4	-1.221	0.700
C5	-1.221	-0.700
C6	1.221	-0.700
F7	0.000	2.731
F8	0.000	-2.731
H9	2.152	1.265
H10	-2.152	1.265
H11	-2.152	-1.265
H12	2.152	-1.265

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7349	1.3919	1.3919	2.4009	2.4009	1.3634	4.0984	2.1543	2.1543	3.3998	3.3998
C2	2.7349		2.4009	2.4009	1.3919	1.3919	4.0984	1.3634	3.3998	3.3998	2.1543	2.1543
C3	1.3919	2.4009		2.4425	2.8149	1.3992	2.3702	3.6414	1.0888	3.4201	3.9034	2.1736
C4	1.3919	2.4009	2.4425		1.3992	2.8149	2.3702	3.6414	3.4201	1.0888	2.1736	3.9034
C5	2.4009	1.3919	2.8149	1.3992		2.4425	3.6414	2.3702	3.9034	2.1736	1.0888	3.4201
C6	2.4009	1.3919	1.3992	2.8149	2.4425		3.6414	2.3702	2.1736	3.9034	3.4201	1.0888
F7	1.3634	4.0984	2.3702	2.3702	3.6414	3.6414		5.4618	2.6039	2.6039	4.5382	4.5382
F8	4.0984	1.3634	3.6414	3.6414	2.3702	2.3702	5.4618		4.5382	4.5382	2.6039	2.6039
H9	2.1543	3.3998	1.0888	3.4201	3.9034	2.1736	2.6039	4.5382		4.3038	4.9920	2.5293
H10	2.1543	3.3998	3.4201	1.0888	2.1736	3.9034	2.6039	4.5382	4.3038		2.5293	4.9920
H11	3.3998	2.1543	3.9034	2.1736	1.0888	3.4201	4.5382	2.6039	4.9920	2.5293		4.3038
H12	3.3998	2.1543	2.1736	3.9034	3.4201	1.0888	4.5382	2.6039	2.5293	4.9920	4.3038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.673	C1	C3	H9	120.062
C1	C4	C5	118.673	C1	C4	H10	120.062
C2	C5	C4	118.673	C2	C5	H11	120.062
C2	C6	C3	118.673	C2	C6	H12	120.062
C3	C1	C4	122.654	C3	C1	F7	118.673
C3	C6	H12	121.265	C4	C1	F7	118.673
C4	C5	H11	121.265	C5	C2	C6	122.654
C5	C2	F8	118.673	C5	C4	H10	121.265
C6	C2	F8	118.673	C6	C3	H9	121.265

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.372
2	C	0.372
3	C	0.644
4	C	0.644
5	C	0.644
6	C	0.644
7	F	-0.614
8	F	-0.614
9	H	-0.523
10	H	-0.523
11	H	-0.523
12	H	-0.523

<r²>	257.414
(<r²>)^1/2	16.044

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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