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	hartrees
Energy at 0K	-428.609131
Energy at 298.15K
HF Energy	-428.609131
Nuclear repulsion energy	343.167998

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	3141	3108	0.00	300.86	0.17	0.29
2	A_g	1651	1634	0.00	6.64	0.56	0.72
3	A_g	1302	1288	0.00	18.63	0.12	0.21
4	A_g	1105	1093	0.00	6.81	0.69	0.81
5	A_g	870	861	0.00	32.63	0.09	0.16
6	A_g	449	444	0.00	4.49	0.46	0.63
7	A_u	911	902	0.00	0.00	0.00	0.00
8	A_u	423	419	0.00	0.00	0.00	0.00
9	B_1g	771	763	0.00	0.95	0.75	0.86
10	B_1u	3127	3095	1.96	0.00	0.00	0.00
11	B_1u	1518	1502	304.71	0.00	0.00	0.00
12	B_1u	1216	1204	127.69	0.00	0.00	0.00
13	B_1u	993	983	2.59	0.00	0.00	0.00
14	B_1u	745	737	51.92	0.00	0.00	0.00
15	B_2g	889	879	0.00	0.94	0.75	0.86
16	B_2g	691	684	0.00	0.28	0.75	0.86
17	B_2g	373	369	0.00	3.68	0.75	0.86
18	B_2u	3140	3107	1.79	0.00	0.00	0.00
19	B_2u	1431	1416	0.94	0.00	0.00	0.00
20	B_2u	1397	1382	0.05	0.00	0.00	0.00
21	B_2u	1060	1049	17.07	0.00	0.00	0.00
22	B_2u	343	339	3.71	0.00	0.00	0.00
23	B_3g	3130	3097	0.00	134.75	0.75	0.86
24	B_3g	1643	1626	0.00	5.23	0.75	0.86
25	B_3g	1231	1218	0.00	2.46	0.75	0.86
26	B_3g	631	624	0.00	7.81	0.75	0.86
27	B_3g	433	429	0.00	0.11	0.75	0.86
28	B_3u	823	814	87.82	0.00	0.00	0.00
29	B_3u	502	497	23.81	0.00	0.00	0.00
30	B_3u	156	154	1.07	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.364
C2	0.000	-1.364
C3	1.207	0.692
C4	-1.207	0.692
C5	-1.207	-0.692
C6	1.207	-0.692
F7	0.000	2.699
F8	0.000	-2.699
H9	2.137	1.264
H10	-2.137	1.264
H11	-2.137	-1.264
H12	2.137	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7277	1.3812	1.3812	2.3842	2.3842	1.3356	4.0633	2.1396	2.1396	3.3875	3.3875
C2	2.7277		2.3842	2.3842	1.3812	1.3812	4.0633	1.3356	3.3875	3.3875	2.1396	2.1396
C3	1.3812	2.3842		2.4138	2.7827	1.3845	2.3421	3.6000	1.0922	3.3928	3.8745	2.1665
C4	1.3812	2.3842	2.4138		1.3845	2.7827	2.3421	3.6000	3.3928	1.0922	2.1665	3.8745
C5	2.3842	1.3812	2.7827	1.3845		2.4138	3.6000	2.3421	3.8745	2.1665	1.0922	3.3928
C6	2.3842	1.3812	1.3845	2.7827	2.4138		3.6000	2.3421	2.1665	3.8745	3.3928	1.0922
F7	1.3356	4.0633	2.3421	2.3421	3.6000	3.6000		5.3989	2.5744	2.5744	4.5033	4.5033
F8	4.0633	1.3356	3.6000	3.6000	2.3421	2.3421	5.3989		4.5033	4.5033	2.5744	2.5744
H9	2.1396	3.3875	1.0922	3.3928	3.8745	2.1665	2.5744	4.5033		4.2746	4.9665	2.5286
H10	2.1396	3.3875	3.3928	1.0922	2.1665	3.8745	2.5744	4.5033	4.2746		2.5286	4.9665
H11	3.3875	2.1396	3.8745	2.1665	1.0922	3.3928	4.5033	2.5744	4.9665	2.5286		4.2746
H12	3.3875	2.1396	2.1665	3.8745	3.3928	1.0922	4.5033	2.5744	2.5286	4.9665	4.2746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.095	C1	C3	H9	119.320
C1	C4	C5	119.095	C1	C4	H10	119.320
C2	C5	C4	119.095	C2	C5	H11	119.320
C2	C6	C3	119.095	C2	C6	H12	119.320
C3	C1	C4	121.810	C3	C1	F7	119.095
C3	C6	H12	121.585	C4	C1	F7	119.095
C4	C5	H11	121.585	C5	C2	C6	121.810
C5	C2	F8	119.095	C5	C4	H10	121.585
C6	C2	F8	119.095	C6	C3	H9	121.585

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

using model chemistry: SVWN/6-311G**

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	0.188
2	C	0.188
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	F	-0.181
8	F	-0.181
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	252.384
(<r²>)^1/2	15.887

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

using model chemistry: SVWN/6-311G**

States and conformations

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