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	hartrees
Energy at 0K	-430.628658
Energy at 298.15K
HF Energy	-430.628658
Nuclear repulsion energy	337.364873

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	3135	3140	0.00	324.51	0.16	0.28
2	A_g	1595	1598	0.00	7.15	0.66	0.79
3	A_g	1234	1236	0.00	17.89	0.14	0.25
4	A_g	1113	1114	0.00	8.97	0.68	0.81
5	A_g	840	841	0.00	33.53	0.09	0.17
6	A_g	440	440	0.00	4.96	0.44	0.61
7	A_u	929	931	0.00	0.00	0.00	0.00
8	A_u	422	423	0.00	0.00	0.00	0.00
9	B_1g	788	789	0.00	5.55	0.75	0.86
10	B_1u	3121	3126	8.79	0.00	0.00	0.00
11	B_1u	1484	1487	206.21	0.00	0.00	0.00
12	B_1u	1188	1190	162.32	0.00	0.00	0.00
13	B_1u	989	991	0.74	0.00	0.00	0.00
14	B_1u	718	719	56.85	0.00	0.00	0.00
15	B_2g	915	917	0.00	3.03	0.75	0.86
16	B_2g	692	693	0.00	0.06	0.75	0.86
17	B_2g	368	369	0.00	4.03	0.75	0.86
18	B_2u	3134	3139	3.23	0.00	0.00	0.00
19	B_2u	1393	1395	0.68	0.00	0.00	0.00
20	B_2u	1331	1333	0.13	0.00	0.00	0.00
21	B_2u	1063	1064	14.17	0.00	0.00	0.00
22	B_2u	333	334	3.20	0.00	0.00	0.00
23	B_3g	3123	3128	0.00	151.51	0.75	0.86
24	B_3g	1592	1595	0.00	6.69	0.75	0.86
25	B_3g	1246	1248	0.00	3.12	0.75	0.86
26	B_3g	625	626	0.00	8.05	0.75	0.86
27	B_3g	430	431	0.00	0.25	0.75	0.86
28	B_3u	827	828	53.70	0.00	0.00	0.00
29	B_3u	508	509	11.51	0.00	0.00	0.00
30	B_3u	155	155	1.21	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	0.000	-1.385
C3	1.227	0.704
C4	-1.227	0.704
C5	-1.227	-0.704
C6	1.227	-0.704
F7	0.000	2.752
F8	0.000	-2.752
H9	2.164	1.275
H10	-2.164	1.275
H11	-2.164	-1.275
H12	2.164	-1.275

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7693	1.4031	1.4031	2.4220	2.4220	1.3669	4.1362	2.1669	2.1669	3.4288	3.4288
C2	2.7693		2.4220	2.4220	1.4031	1.4031	4.1362	1.3669	3.4288	3.4288	2.1669	2.1669
C3	1.4031	2.4220		2.4536	2.8286	1.4074	2.3872	3.6666	1.0977	3.4388	3.9260	2.1894
C4	1.4031	2.4220	2.4536		1.4074	2.8286	2.3872	3.6666	3.4388	1.0977	2.1894	3.9260
C5	2.4220	1.4031	2.8286	1.4074		2.4536	3.6666	2.3872	3.9260	2.1894	1.0977	3.4388
C6	2.4220	1.4031	1.4074	2.8286	2.4536		3.6666	2.3872	2.1894	3.9260	3.4388	1.0977
F7	1.3669	4.1362	2.3872	2.3872	3.6666	3.6666		5.5031	2.6199	2.6199	4.5712	4.5712
F8	4.1362	1.3669	3.6666	3.6666	2.3872	2.3872	5.5031		4.5712	4.5712	2.6199	2.6199
H9	2.1669	3.4288	1.0977	3.4388	3.9260	2.1894	2.6199	4.5712		4.3283	5.0235	2.5499
H10	2.1669	3.4288	3.4388	1.0977	2.1894	3.9260	2.6199	4.5712	4.3283		2.5499	5.0235
H11	3.4288	2.1669	3.9260	2.1894	1.0977	3.4388	4.5712	2.6199	5.0235	2.5499		4.3283
H12	3.4288	2.1669	2.1894	3.9260	3.4388	1.0977	4.5712	2.6199	2.5499	5.0235	4.3283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.033	C1	C3	H9	119.608
C1	C4	C5	119.033	C1	C4	H10	119.608
C2	C5	C4	119.033	C2	C5	H11	119.608
C2	C6	C3	119.033	C2	C6	H12	119.608
C3	C1	C4	121.935	C3	C1	F7	119.033
C3	C6	H12	121.359	C4	C1	F7	119.033
C4	C5	H11	121.359	C5	C2	C6	121.935
C5	C2	F8	119.033	C5	C4	H10	121.359
C6	C2	F8	119.033	C6	C3	H9	121.359

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

using model chemistry: BLYP/cc-pVDZ

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	0.103
2	C	0.103
3	C	0.050
4	C	0.050
5	C	0.050
6	C	0.050
7	F	-0.143
8	F	-0.143
9	H	-0.030
10	H	-0.030
11	H	-0.030
12	H	-0.030

<r²>	260.317
(<r²>)^1/2	16.134

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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