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	hartrees
Energy at 0K	-430.097241
Energy at 298.15K
HF Energy	-429.839712
Nuclear repulsion energy	337.105314

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	3268	3268	0.00	257.24	0.15	0.27
2	A_g	1662	1662	0.00	6.66	0.75	0.85
3	A_g	1268	1268	0.00	14.07	0.17	0.29
4	A_g	1200	1200	0.00	9.65	0.64	0.78
5	A_g	863	863	0.00	31.44	0.11	0.20
6	A_g	455	455	0.00	6.02	0.43	0.60
7	A_u	956	956	0.00	0.00	0.00	0.00
8	A_u	440	440	0.00	0.00	0.00	0.00
9	B_1g	828	828	0.00	4.96	0.75	0.86
10	B_1u	3251	3251	3.30	0.00	0.00	0.00
11	B_1u	1562	1562	161.98	0.00	0.00	0.00
12	B_1u	1239	1239	116.93	0.00	0.00	0.00
13	B_1u	1050	1050	2.65	0.00	0.00	0.00
14	B_1u	731	731	47.55	0.00	0.00	0.00
15	B_2g	920	920	0.00	2.15	0.75	0.86
16	B_2g	651	651	0.00	0.07	0.75	0.86
17	B_2g	370	370	0.00	3.40	0.75	0.86
18	B_2u	3266	3266	0.90	0.00	0.00	0.00
19	B_2u	1457	1457	0.03	0.00	0.00	0.00
20	B_2u	1373	1373	0.01	0.00	0.00	0.00
21	B_2u	1137	1137	11.46	0.00	0.00	0.00
22	B_2u	330	330	7.37	0.00	0.00	0.00
23	B_3g	3253	3253	0.00	115.33	0.75	0.86
24	B_3g	1665	1665	0.00	10.29	0.75	0.86
25	B_3g	1343	1343	0.00	1.54	0.75	0.86
26	B_3g	659	659	0.00	7.58	0.75	0.86
27	B_3g	434	434	0.00	0.60	0.75	0.86
28	B_3u	841	841	109.75	0.00	0.00	0.00
29	B_3u	504	504	9.39	0.00	0.00	0.00
30	B_3u	159	159	3.69	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.225	0.701
C4	-1.225	0.701
C5	-1.225	-0.701
C6	1.225	-0.701
F7	0.000	2.767
F8	0.000	-2.767
H9	2.148	1.266
H10	-2.148	1.266
H11	-2.148	-1.266
H12	2.148	-1.266

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7371	1.3946	1.3946	2.4049	2.4049	1.3986	4.1356	2.1509	2.1509	3.3992	3.3992
C2	2.7371		2.4049	2.4049	1.3946	1.3946	4.1356	1.3986	3.3992	3.3992	2.1509	2.1509
C3	1.3946	2.4049		2.4492	2.8223	1.4024	2.4016	3.6781	1.0826	3.4200	3.9046	2.1730
C4	1.3946	2.4049	2.4492		1.4024	2.8223	2.4016	3.6781	3.4200	1.0826	2.1730	3.9046
C5	2.4049	1.3946	2.8223	1.4024		2.4492	3.6781	2.4016	3.9046	2.1730	1.0826	3.4200
C6	2.4049	1.3946	1.4024	2.8223	2.4492		3.6781	2.4016	2.1730	3.9046	3.4200	1.0826
F7	1.3986	4.1356	2.4016	2.4016	3.6781	3.6781		5.5342	2.6211	2.6211	4.5693	4.5693
F8	4.1356	1.3986	3.6781	3.6781	2.4016	2.4016	5.5342		4.5693	4.5693	2.6211	2.6211
H9	2.1509	3.3992	1.0826	3.4200	3.9046	2.1730	2.6211	4.5693		4.2969	4.9871	2.5313
H10	2.1509	3.3992	3.4200	1.0826	2.1730	3.9046	2.6211	4.5693	4.2969		2.5313	4.9871
H11	3.3992	2.1509	3.9046	2.1730	1.0826	3.4200	4.5693	2.6211	4.9871	2.5313		4.2969
H12	3.3992	2.1509	2.1730	3.9046	3.4200	1.0826	4.5693	2.6211	2.5313	4.9871	4.2969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.587	C1	C3	H9	119.989
C1	C4	C5	118.587	C1	C4	H10	119.989
C2	C5	C4	118.587	C2	C5	H11	119.989
C2	C6	C3	118.587	C2	C6	H12	119.989
C3	C1	C4	122.825	C3	C1	F7	118.587
C3	C6	H12	121.423	C4	C1	F7	118.587
C4	C5	H11	121.423	C5	C2	C6	122.825
C5	C2	F8	118.587	C5	C4	H10	121.423
C6	C2	F8	118.587	C6	C3	H9	121.423

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

using model chemistry: B2PLYP/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	0.307
2	C	0.307
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	F	-0.352
8	F	-0.352
9	H	0.179
10	H	0.179
11	H	0.179
12	H	0.179

<r²>	261.606
(<r²>)^1/2	16.174

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

using model chemistry: B2PLYP/6-31G

States and conformations

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