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	hartrees
Energy at 0K	-430.673191
Energy at 298.15K
HF Energy	-430.673191
Nuclear repulsion energy	341.249413

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	3247	3112	0.00	298.88	0.13	0.23
2	A_g	1678	1608	0.00	4.79	0.75	0.86
3	A_g	1291	1237	0.00	34.00	0.06	0.11
4	A_g	1154	1106	0.00	7.98	0.60	0.75
5	A_g	873	837	0.00	39.91	0.05	0.09
6	A_g	454	435	0.00	5.39	0.32	0.48
7	A_u	961	921	0.00	0.00	0.00	0.00
8	A_u	434	416	0.00	0.00	0.00	0.00
9	B_1g	814	780	0.00	0.46	0.75	0.86
10	B_1u	3232	3098	4.00	0.00	0.00	0.00
11	B_1u	1545	1481	268.28	0.00	0.00	0.00
12	B_1u	1223	1172	182.65	0.00	0.00	0.00
13	B_1u	1022	979	6.88	0.00	0.00	0.00
14	B_1u	746	715	62.84	0.00	0.00	0.00
15	B_2g	942	902	0.00	0.00	0.75	0.86
16	B_2g	714	684	0.00	0.89	0.75	0.86
17	B_2g	376	361	0.00	2.94	0.75	0.86
18	B_2u	3247	3111	0.08	0.00	0.00	0.00
19	B_2u	1452	1391	0.63	0.00	0.00	0.00
20	B_2u	1379	1322	0.00	0.00	0.00	0.00
21	B_2u	1102	1056	10.95	0.00	0.00	0.00
22	B_2u	348	333	4.50	0.00	0.00	0.00
23	B_3g	3235	3100	0.00	117.78	0.75	0.86
24	B_3g	1685	1615	0.00	9.08	0.75	0.86
25	B_3g	1287	1233	0.00	1.33	0.75	0.86
26	B_3g	643	616	0.00	5.30	0.75	0.86
27	B_3g	443	425	0.00	0.04	0.75	0.86
28	B_3u	857	822	78.60	0.00	0.00	0.00
29	B_3u	515	494	20.22	0.00	0.00	0.00
30	B_3u	159	153	1.68	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.365
C2	0.000	-1.365
C3	1.215	0.697
C4	-1.215	0.697
C5	-1.215	-0.697
C6	1.215	-0.697
F7	0.000	2.716
F8	0.000	-2.716
H9	2.145	1.261
H10	-2.145	1.261
H11	-2.145	-1.261
H12	2.145	-1.261

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7307	1.3870	1.3870	2.3936	2.3936	1.3507	4.0814	2.1475	2.1475	3.3913	3.3913
C2	2.7307		2.3936	2.3936	1.3870	1.3870	4.0814	1.3507	3.3913	3.3913	2.1475	2.1475
C3	1.3870	2.3936		2.4306	2.8018	1.3936	2.3568	3.6228	1.0877	3.4074	3.8892	2.1677
C4	1.3870	2.3936	2.4306		1.3936	2.8018	2.3568	3.6228	3.4074	1.0877	2.1677	3.8892
C5	2.3936	1.3870	2.8018	1.3936		2.4306	3.6228	2.3568	3.8892	2.1677	1.0877	3.4074
C6	2.3936	1.3870	1.3936	2.8018	2.4306		3.6228	2.3568	2.1677	3.8892	3.4074	1.0877
F7	1.3507	4.0814	2.3568	2.3568	3.6228	3.6228		5.4322	2.5917	2.5917	4.5190	4.5190
F8	4.0814	1.3507	3.6228	3.6228	2.3568	2.3568	5.4322		4.5190	4.5190	2.5917	2.5917
H9	2.1475	3.3913	1.0877	3.4074	3.8892	2.1677	2.5917	4.5190		4.2900	4.9768	2.5229
H10	2.1475	3.3913	3.4074	1.0877	2.1677	3.8892	2.5917	4.5190	4.2900		2.5229	4.9768
H11	3.3913	2.1475	3.8892	2.1677	1.0877	3.4074	4.5190	2.5917	4.9768	2.5229		4.2900
H12	3.3913	2.1475	2.1677	3.8892	3.4074	1.0877	4.5190	2.5917	2.5229	4.9768	4.2900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.816	C1	C3	H9	119.912
C1	C4	C5	118.816	C1	C4	H10	119.912
C2	C5	C4	118.816	C2	C5	H11	119.912
C2	C6	C3	118.816	C2	C6	H12	119.912
C3	C1	C4	122.368	C3	C1	F7	118.816
C3	C6	H12	121.272	C4	C1	F7	118.816
C4	C5	H11	121.272	C5	C2	C6	122.368
C5	C2	F8	118.816	C5	C4	H10	121.272
C6	C2	F8	118.816	C6	C3	H9	121.272

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

using model chemistry: mPW1PW91/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	0.370
2	C	0.370
3	C	0.637
4	C	0.637
5	C	0.637
6	C	0.637
7	F	-0.615
8	F	-0.615
9	H	-0.514
10	H	-0.514
11	H	-0.514
12	H	-0.514

<r²>	255.186
(<r²>)^1/2	15.975

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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