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	hartrees
Energy at 0K	-428.252739
Energy at 298.15K
HF Energy	-428.252739
Nuclear repulsion energy	336.644578

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	3164	3144	0.00	249.99	0.16	0.28
2	A_g	1598	1588	0.00	8.88	0.70	0.82
3	A_g	1274	1265	0.00	12.57	0.23	0.38
4	A_g	1171	1164	0.00	7.25	0.69	0.81
5	A_g	844	838	0.00	32.79	0.11	0.20
6	A_g	454	452	0.00	5.44	0.41	0.58
7	A_u	979	972	0.00	0.00	0.00	0.00
8	A_u	446	443	0.00	0.00	0.00	0.00
9	B_1g	821	816	0.00	7.34	0.75	0.86
10	B_1u	3148	3127	6.87	0.00	0.00	0.00
11	B_1u	1524	1514	164.52	0.00	0.00	0.00
12	B_1u	1245	1237	92.05	0.00	0.00	0.00
13	B_1u	1015	1008	0.04	0.00	0.00	0.00
14	B_1u	739	734	32.85	0.00	0.00	0.00
15	B_2g	976	970	0.00	2.94	0.75	0.86
16	B_2g	741	736	0.00	0.12	0.75	0.86
17	B_2g	387	384	0.00	3.63	0.75	0.86
18	B_2u	3162	3141	2.86	0.00	0.00	0.00
19	B_2u	1404	1395	0.02	0.00	0.00	0.00
20	B_2u	1293	1285	0.20	0.00	0.00	0.00
21	B_2u	1104	1097	14.41	0.00	0.00	0.00
22	B_2u	321	319	3.00	0.00	0.00	0.00
23	B_3g	3149	3129	0.00	120.71	0.75	0.86
24	B_3g	1558	1548	0.00	6.81	0.75	0.86
25	B_3g	1310	1301	0.00	1.81	0.75	0.86
26	B_3g	651	647	0.00	7.45	0.75	0.86
27	B_3g	424	421	0.00	0.60	0.75	0.86
28	B_3u	858	852	99.21	0.00	0.00	0.00
29	B_3u	525	521	16.65	0.00	0.00	0.00
30	B_3u	159	158	1.05	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.394
C2	0.000	-1.394
C3	1.218	0.701
C4	-1.218	0.701
C5	-1.218	-0.701
C6	1.218	-0.701
F7	0.000	2.776
F8	0.000	-2.776
H9	2.151	1.262
H10	-2.151	1.262
H11	-2.151	-1.262
H12	2.151	-1.262

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7887	1.4018	1.4018	2.4241	2.4241	1.3820	4.1708	2.1554	2.1554	3.4183	3.4183
C2	2.7887		2.4241	2.4241	1.4018	1.4018	4.1708	1.3820	3.4183	3.4183	2.1554	2.1554
C3	1.4018	2.4241		2.4369	2.8117	1.4026	2.4064	3.6850	1.0885	3.4161	3.9000	2.1737
C4	1.4018	2.4241	2.4369		1.4026	2.8117	2.4064	3.6850	3.4161	1.0885	2.1737	3.9000
C5	2.4241	1.4018	2.8117	1.4026		2.4369	3.6850	2.4064	3.9000	2.1737	1.0885	3.4161
C6	2.4241	1.4018	1.4026	2.8117	2.4369		3.6850	2.4064	2.1737	3.9000	3.4161	1.0885
F7	1.3820	4.1708	2.4064	2.4064	3.6850	3.6850		5.5528	2.6309	2.6309	4.5757	4.5757
F8	4.1708	1.3820	3.6850	3.6850	2.4064	2.4064	5.5528		4.5757	4.5757	2.6309	2.6309
H9	2.1554	3.4183	1.0885	3.4161	3.9000	2.1737	2.6309	4.5757		4.3027	4.9884	2.5241
H10	2.1554	3.4183	3.4161	1.0885	2.1737	3.9000	2.6309	4.5757	4.3027		2.5241	4.9884
H11	3.4183	2.1554	3.9000	2.1737	1.0885	3.4161	4.5757	2.6309	4.9884	2.5241		4.3027
H12	3.4183	2.1554	2.1737	3.9000	3.4161	1.0885	4.5757	2.6309	2.5241	4.9884	4.3027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.631	C1	C3	H9	119.360
C1	C4	C5	119.631	C1	C4	H10	119.360
C2	C5	C4	119.631	C2	C5	H11	119.360
C2	C6	C3	119.631	C2	C6	H12	119.360
C3	C1	C4	120.737	C3	C1	F7	119.631
C3	C6	H12	121.009	C4	C1	F7	119.631
C4	C5	H11	121.009	C5	C2	C6	120.737
C5	C2	F8	119.631	C5	C4	H10	121.009
C6	C2	F8	119.631	C6	C3	H9	121.009

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

using model chemistry: BLYP/3-21G*

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	0.259
2	C	0.259
3	C	-0.195
4	C	-0.195
5	C	-0.195
6	C	-0.195
7	F	-0.255
8	F	-0.255
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192

<r²>	262.035
(<r²>)^1/2	16.187

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

using model chemistry: BLYP/3-21G*

States and conformations

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