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	hartrees
Energy at 0K	-430.597886
Energy at 298.15K
HF Energy	-430.597886
Nuclear repulsion energy	337.882740

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	3147	3122	0.00	288.19	0.16	0.28
2	A_g	1603	1590	0.00	8.24	0.70	0.83
3	A_g	1246	1236	0.00	13.43	0.18	0.31
4	A_g	1140	1130	0.00	9.63	0.69	0.81
5	A_g	844	837	0.00	33.49	0.10	0.18
6	A_g	441	438	0.00	4.98	0.44	0.61
7	A_u	902	895	0.00	0.00	0.00	0.00
8	A_u	420	417	0.00	0.00	0.00	0.00
9	B_1g	779	772	0.00	7.04	0.75	0.86
10	B_1u	3133	3107	10.61	0.00	0.00	0.00
11	B_1u	1505	1492	195.01	0.00	0.00	0.00
12	B_1u	1208	1198	171.39	0.00	0.00	0.00
13	B_1u	1000	992	0.71	0.00	0.00	0.00
14	B_1u	723	717	49.93	0.00	0.00	0.00
15	B_2g	889	882	0.00	3.75	0.75	0.86
16	B_2g	658	653	0.00	0.12	0.75	0.86
17	B_2g	364	361	0.00	3.95	0.75	0.86
18	B_2u	3146	3121	6.73	0.00	0.00	0.00
19	B_2u	1408	1397	0.51	0.00	0.00	0.00
20	B_2u	1327	1316	0.14	0.00	0.00	0.00
21	B_2u	1085	1076	12.08	0.00	0.00	0.00
22	B_2u	334	332	3.34	0.00	0.00	0.00
23	B_3g	3135	3109	0.00	136.82	0.75	0.86
24	B_3g	1596	1583	0.00	6.52	0.75	0.86
25	B_3g	1273	1262	0.00	2.74	0.75	0.86
26	B_3g	629	624	0.00	7.79	0.75	0.86
27	B_3g	432	428	0.00	0.23	0.75	0.86
28	B_3u	805	799	62.27	0.00	0.00	0.00
29	B_3u	499	495	7.70	0.00	0.00	0.00
30	B_3u	156	155	1.16	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.381
C2	0.000	-1.381
C3	1.226	0.703
C4	-1.226	0.703
C5	-1.226	-0.703
C6	1.226	-0.703
F7	0.000	2.747
F8	0.000	-2.747
H9	2.159	1.271
H10	-2.159	1.271
H11	-2.159	-1.271
H12	2.159	-1.271

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7623	1.4016	1.4016	2.4180	2.4180	1.3655	4.1279	2.1618	2.1618	3.4197	3.4197
C2	2.7623		2.4180	2.4180	1.4016	1.4016	4.1279	1.3655	3.4197	3.4197	2.1618	2.1618
C3	1.4016	2.4180		2.4530	2.8271	1.4054	2.3837	3.6610	1.0919	3.4328	3.9187	2.1828
C4	1.4016	2.4180	2.4530		1.4054	2.8271	2.3837	3.6610	3.4328	1.0919	2.1828	3.9187
C5	2.4180	1.4016	2.8271	1.4054		2.4530	3.6610	2.3837	3.9187	2.1828	1.0919	3.4328
C6	2.4180	1.4016	1.4054	2.8271	2.4530		3.6610	2.3837	2.1828	3.9187	3.4328	1.0919
F7	1.3655	4.1279	2.3837	2.3837	3.6610	3.6610		5.4934	2.6152	2.6152	4.5609	4.5609
F8	4.1279	1.3655	3.6610	3.6610	2.3837	2.3837	5.4934		4.5609	4.5609	2.6152	2.6152
H9	2.1618	3.4197	1.0919	3.4328	3.9187	2.1828	2.6152	4.5609		4.3180	5.0105	2.5418
H10	2.1618	3.4197	3.4328	1.0919	2.1828	3.9187	2.6152	4.5609	4.3180		2.5418	5.0105
H11	3.4197	2.1618	3.9187	2.1828	1.0919	3.4328	4.5609	2.6152	5.0105	2.5418		4.3180
H12	3.4197	2.1618	2.1828	3.9187	3.4328	1.0919	4.5609	2.6152	2.5418	5.0105	4.3180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.950	C1	C3	H9	119.696
C1	C4	C5	118.950	C1	C4	H10	119.696
C2	C5	C4	118.950	C2	C5	H11	119.696
C2	C6	C3	118.950	C2	C6	H12	119.696
C3	C1	C4	122.100	C3	C1	F7	118.950
C3	C6	H12	121.354	C4	C1	F7	118.950
C4	C5	H11	121.354	C5	C2	C6	122.100
C5	C2	F8	118.950	C5	C4	H10	121.354
C6	C2	F8	118.950	C6	C3	H9	121.354

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

using model chemistry: BLYP/6-31G*

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	0.356
2	C	0.356
3	C	-0.166
4	C	-0.166
5	C	-0.166
6	C	-0.166
7	F	-0.273
8	F	-0.273
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	259.117
(<r²>)^1/2	16.097

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

using model chemistry: BLYP/6-31G*

States and conformations

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