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	hartrees
Energy at 0K	-430.610729
Energy at 298.15K
HF Energy	-430.610729
Nuclear repulsion energy	340.634426

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	3229	3115	0.00	304.16	0.13	0.23
2	A_g	1662	1603	0.00	4.86	0.75	0.86
3	A_g	1277	1232	0.00	33.19	0.06	0.12
4	A_g	1149	1108	0.00	8.09	0.59	0.74
5	A_g	866	836	0.00	39.89	0.05	0.09
6	A_g	451	435	0.00	5.52	0.32	0.48
7	A_u	952	918	0.00	0.00	0.00	0.00
8	A_u	431	416	0.00	0.00	0.00	0.00
9	B_1g	806	777	0.00	0.36	0.75	0.86
10	B_1u	3214	3100	4.26	0.00	0.00	0.00
11	B_1u	1532	1478	260.95	0.00	0.00	0.00
12	B_1u	1212	1169	185.00	0.00	0.00	0.00
13	B_1u	1016	980	6.61	0.00	0.00	0.00
14	B_1u	740	714	63.99	0.00	0.00	0.00
15	B_2g	934	901	0.00	0.00	0.75	0.86
16	B_2g	709	684	0.00	0.83	0.75	0.86
17	B_2g	373	360	0.00	2.94	0.75	0.86
18	B_2u	3228	3114	0.16	0.00	0.00	0.00
19	B_2u	1441	1390	0.61	0.00	0.00	0.00
20	B_2u	1374	1325	0.01	0.00	0.00	0.00
21	B_2u	1097	1058	10.97	0.00	0.00	0.00
22	B_2u	345	333	4.40	0.00	0.00	0.00
23	B_3g	3217	3103	0.00	119.83	0.75	0.86
24	B_3g	1670	1611	0.00	8.68	0.75	0.86
25	B_3g	1280	1234	0.00	1.39	0.75	0.86
26	B_3g	639	617	0.00	5.33	0.75	0.86
27	B_3g	441	425	0.00	0.05	0.75	0.86
28	B_3u	849	819	77.29	0.00	0.00	0.00
29	B_3u	511	493	20.02	0.00	0.00	0.00
30	B_3u	158	152	1.66	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.367
C2	0.000	-1.367
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.722
F8	0.000	-2.722
H9	2.148	1.263
H10	-2.148	1.263
H11	-2.148	-1.263
H12	2.148	-1.263

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7346	1.3892	1.3892	2.3971	2.3971	1.3544	4.0889	2.1509	2.1509	3.3961	3.3961
C2	2.7346		2.3971	2.3971	1.3892	1.3892	4.0889	1.3544	3.3961	3.3961	2.1509	2.1509
C3	1.3892	2.3971		2.4345	2.8062	1.3957	2.3617	3.6297	1.0892	3.4127	3.8951	2.1706
C4	1.3892	2.3971	2.4345		1.3957	2.8062	2.3617	3.6297	3.4127	1.0892	2.1706	3.8951
C5	2.3971	1.3892	2.8062	1.3957		2.4345	3.6297	2.3617	3.8951	2.1706	1.0892	3.4127
C6	2.3971	1.3892	1.3957	2.8062	2.4345		3.6297	2.3617	2.1706	3.8951	3.4127	1.0892
F7	1.3544	4.0889	2.3617	2.3617	3.6297	3.6297		5.4433	2.5969	2.5969	4.5268	4.5268
F8	4.0889	1.3544	3.6297	3.6297	2.3617	2.3617	5.4433		4.5268	4.5268	2.5969	2.5969
H9	2.1509	3.3961	1.0892	3.4127	3.8951	2.1706	2.5969	4.5268		4.2968	4.9842	2.5257
H10	2.1509	3.3961	3.4127	1.0892	2.1706	3.8951	2.5969	4.5268	4.2968		2.5257	4.9842
H11	3.3961	2.1509	3.8951	2.1706	1.0892	3.4127	4.5268	2.5969	4.9842	2.5257		4.2968
H12	3.3961	2.1509	2.1706	3.8951	3.4127	1.0892	4.5268	2.5969	2.5257	4.9842	4.2968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.810	C1	C3	H9	119.941
C1	C4	C5	118.810	C1	C4	H10	119.941
C2	C5	C4	118.810	C2	C5	H11	119.941
C2	C6	C3	118.810	C2	C6	H12	119.941
C3	C1	C4	122.381	C3	C1	F7	118.810
C3	C6	H12	121.250	C4	C1	F7	118.810
C4	C5	H11	121.250	C5	C2	C6	122.381
C5	C2	F8	118.810	C5	C4	H10	121.250
C6	C2	F8	118.810	C6	C3	H9	121.250

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

using model chemistry: B3PW91/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	0.294
2	C	0.294
3	C	0.685
4	C	0.685
5	C	0.685
6	C	0.685
7	F	-0.595
8	F	-0.595
9	H	-0.534
10	H	-0.534
11	H	-0.534
12	H	-0.534

<r²>	256.014
(<r²>)^1/2	16.000

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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