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	hartrees
Energy at 0K	-430.701663
Energy at 298.15K
HF Energy	-430.701663
Nuclear repulsion energy	336.084073

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	3257	3131	0.00	255.56	0.14	0.25
2	A_g	1650	1586	0.00	8.06	0.71	0.83
3	A_g	1239	1191	0.00	16.51	0.12	0.21
4	A_g	1178	1133	0.00	9.94	0.60	0.75
5	A_g	842	809	0.00	38.39	0.12	0.21
6	A_g	446	429	0.00	7.01	0.50	0.66
7	A_u	983	945	0.00	0.00	0.00	0.00
8	A_u	433	416	0.00	0.00	0.00	0.00
9	B_1g	834	801	0.00	0.15	0.75	0.86
10	B_1u	3237	3111	3.97	0.00	0.00	0.00
11	B_1u	1529	1469	200.55	0.00	0.00	0.00
12	B_1u	1195	1149	131.35	0.00	0.00	0.00
13	B_1u	1029	989	8.76	0.00	0.00	0.00
14	B_1u	715	688	56.96	0.00	0.00	0.00
15	B_2g	971	933	0.00	0.22	0.75	0.86
16	B_2g	722	694	0.00	0.00	0.75	0.86
17	B_2g	367	352	0.00	3.90	0.75	0.86
18	B_2u	3254	3128	1.37	0.00	0.00	0.00
19	B_2u	1439	1384	0.03	0.00	0.00	0.00
20	B_2u	1372	1319	0.36	0.00	0.00	0.00
21	B_2u	1122	1079	14.50	0.00	0.00	0.00
22	B_2u	327	314	7.31	0.00	0.00	0.00
23	B_3g	3237	3112	0.00	95.79	0.75	0.86
24	B_3g	1656	1592	0.00	14.03	0.75	0.86
25	B_3g	1319	1268	0.00	0.60	0.75	0.86
26	B_3g	645	620	0.00	10.21	0.75	0.86
27	B_3g	428	412	0.00	0.32	0.75	0.86
28	B_3u	868	835	118.97	0.00	0.00	0.00
29	B_3u	519	499	23.54	0.00	0.00	0.00
30	B_3u	156	150	3.38	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.231	0.704
C4	-1.231	0.704
C5	-1.231	-0.704
C6	1.231	-0.704
F7	0.000	2.772
F8	0.000	-2.772
H9	2.156	1.270
H10	-2.156	1.270
H11	-2.156	-1.270
H12	2.156	-1.270

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7402	1.4000	1.4000	2.4118	2.4118	1.4020	4.1423	2.1588	2.1588	3.4092	3.4092
C2	2.7402		2.4118	2.4118	1.4000	1.4000	4.1423	1.4020	3.4092	3.4092	2.1588	2.1588
C3	1.4000	2.4118		2.4624	2.8363	1.4075	2.4071	3.6875	1.0850	3.4347	3.9209	2.1802
C4	1.4000	2.4118	2.4624		1.4075	2.8363	2.4071	3.6875	3.4347	1.0850	2.1802	3.9209
C5	2.4118	1.4000	2.8363	1.4075		2.4624	3.6875	2.4071	3.9209	2.1802	1.0850	3.4347
C6	2.4118	1.4000	1.4075	2.8363	2.4624		3.6875	2.4071	2.1802	3.9209	3.4347	1.0850
F7	1.4020	4.1423	2.4071	2.4071	3.6875	3.6875		5.5443	2.6278	2.6278	4.5818	4.5818
F8	4.1423	1.4020	3.6875	3.6875	2.4071	2.4071	5.5443		4.5818	4.5818	2.6278	2.6278
H9	2.1588	3.4092	1.0850	3.4347	3.9209	2.1802	2.6278	4.5818		4.3129	5.0057	2.5408
H10	2.1588	3.4092	3.4347	1.0850	2.1802	3.9209	2.6278	4.5818	4.3129		2.5408	5.0057
H11	3.4092	2.1588	3.9209	2.1802	1.0850	3.4347	4.5818	2.6278	5.0057	2.5408		4.3129
H12	3.4092	2.1588	2.1802	3.9209	3.4347	1.0850	4.5818	2.6278	2.5408	5.0057	4.3129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.423	C1	C3	H9	120.093
C1	C4	C5	118.423	C1	C4	H10	120.093
C2	C5	C4	118.423	C2	C5	H11	120.093
C2	C6	C3	118.423	C2	C6	H12	120.093
C3	C1	C4	123.154	C3	C1	F7	118.423
C3	C6	H12	121.485	C4	C1	F7	118.423
C4	C5	H11	121.485	C5	C2	C6	123.154
C5	C2	F8	118.423	C5	C4	H10	121.485
C6	C2	F8	118.423	C6	C3	H9	121.485

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

using model chemistry: B3LYP/SDD

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	0.330
2	C	0.330
3	C	-0.303
4	C	-0.303
5	C	-0.303
6	C	-0.303
7	F	-0.239
8	F	-0.239
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	263.014
(<r²>)^1/2	16.218

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

using model chemistry: B3LYP/SDD

States and conformations

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