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	hartrees
Energy at 0K	-430.405228
Energy at 298.15K
HF Energy	-430.405228
Nuclear repulsion energy	343.168863

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	3225	3225	0.00	290.35	0.13	0.23
2	A_g	1677	1677	0.00	5.03	0.74	0.85
3	A_g	1304	1304	0.00	31.70	0.06	0.11
4	A_g	1159	1159	0.00	7.61	0.60	0.75
5	A_g	878	878	0.00	39.91	0.05	0.09
6	A_g	456	456	0.00	5.18	0.32	0.49
7	A_u	977	977	0.00	0.00	0.00	0.00
8	A_u	434	434	0.00	0.00	0.00	0.00
9	B_1g	822	822	0.00	0.48	0.75	0.86
10	B_1u	3208	3208	4.16	0.00	0.00	0.00
11	B_1u	1553	1553	270.56	0.00	0.00	0.00
12	B_1u	1220	1220	194.34	0.00	0.00	0.00
13	B_1u	988	988	22.54	0.00	0.00	0.00
14	B_1u	731	731	42.22	0.00	0.00	0.00
15	B_2g	953	953	0.00	0.00	0.75	0.86
16	B_2g	690	690	0.00	1.17	0.75	0.86
17	B_2g	381	381	0.00	2.82	0.75	0.86
18	B_2u	3225	3225	0.01	0.00	0.13	0.23
19	B_2u	1459	1459	0.77	0.00	0.00	0.00
20	B_2u	1360	1360	0.01	0.00	0.00	0.00
21	B_2u	1106	1106	11.28	0.00	0.00	0.00
22	B_2u	354	354	4.22	0.00	0.00	0.00
23	B_3g	3213	3213	0.00	114.25	0.75	0.86
24	B_3g	1675	1675	0.00	8.40	0.75	0.86
25	B_3g	1299	1299	0.00	1.36	0.75	0.86
26	B_3g	643	643	0.00	5.44	0.75	0.86
27	B_3g	449	449	0.00	0.01	0.75	0.86
28	B_3u	865	865	75.99	0.00	0.00	0.00
29	B_3u	521	521	19.90	0.00	0.00	0.00
30	B_3u	160	160	1.53	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.362
C2	0.000	-1.362
C3	1.208	0.693
C4	-1.208	0.693
C5	-1.208	-0.693
C6	1.208	-0.693
F7	0.000	2.700
F8	0.000	-2.700
H9	2.133	1.255
H10	-2.133	1.255
H11	-2.133	-1.255
H12	2.133	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7242	1.3811	1.3811	2.3844	2.3844	1.3380	4.0622	2.1360	2.1360	3.3765	3.3765
C2	2.7242		2.3844	2.3844	1.3811	1.3811	4.0622	1.3380	3.3765	3.3765	2.1360	2.1360
C3	1.3811	2.3844		2.4167	2.7864	1.3868	2.3424	3.6022	1.0822	3.3886	3.8683	2.1568
C4	1.3811	2.3844	2.4167		1.3868	2.7864	2.3424	3.6022	3.3886	1.0822	2.1568	3.8683
C5	2.3844	1.3811	2.7864	1.3868		2.4167	3.6022	2.3424	3.8683	2.1568	1.0822	3.3886
C6	2.3844	1.3811	1.3868	2.7864	2.4167		3.6022	2.3424	2.1568	3.8683	3.3886	1.0822
F7	1.3380	4.0622	2.3424	2.3424	3.6022	3.6022		5.4002	2.5767	2.5767	4.4938	4.4938
F8	4.0622	1.3380	3.6022	3.6022	2.3424	2.3424	5.4002		4.4938	4.4938	2.5767	2.5767
H9	2.1360	3.3765	1.0822	3.3886	3.8683	2.1568	2.5767	4.4938		4.2667	4.9503	2.5101
H10	2.1360	3.3765	3.3886	1.0822	2.1568	3.8683	2.5767	4.4938	4.2667		2.5101	4.9503
H11	3.3765	2.1360	3.8683	2.1568	1.0822	3.3886	4.4938	2.5767	4.9503	2.5101		4.2667
H12	3.3765	2.1360	2.1568	3.8683	3.3886	1.0822	4.4938	2.5767	2.5101	4.9503	4.2667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.960	C1	C3	H9	119.774
C1	C4	C5	118.960	C1	C4	H10	119.774
C2	C5	C4	118.960	C2	C5	H11	119.774
C2	C6	C3	118.960	C2	C6	H12	119.774
C3	C1	C4	122.080	C3	C1	F7	118.960
C3	C6	H12	121.266	C4	C1	F7	118.960
C4	C5	H11	121.266	C5	C2	C6	122.080
C5	C2	F8	118.960	C5	C4	H10	121.266
C6	C2	F8	118.960	C6	C3	H9	121.266

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	0.110
2	C	0.110
3	C	0.114
4	C	0.114
5	C	0.114
6	C	0.114
7	F	-0.571
8	F	-0.571
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	252.653
(<r²>)^1/2	15.895

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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