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	hartrees
Energy at 0K	-430.571256
Energy at 298.15K	-430.576111
HF Energy	-430.106373
Nuclear repulsion energy	341.994300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3236	3104	0.00
2	A_g	1657	1590	0.00
3	A_g	1283	1231	0.00
4	A_g	1165	1118	0.00
5	A_g	869	834	0.00
6	A_g	457	438	0.00
7	A_u	967	928	0.00
8	A_u	438	420	0.00
9	B_1g	819	786	0.00
10	B_1u	3221	3090	4.08
11	B_1u	1549	1486	241.82
12	B_1u	1240	1190	180.57
13	B_1u	1032	990	1.07
14	B_1u	752	721	59.03
15	B_2g	945	907	0.00
16	B_2g	713	684	0.00
17	B_2g	381	365	0.00
18	B_2u	3235	3104	0.35
19	B_2u	1447	1389	0.35
20	B_2u	1356	1300	0.27
21	B_2u	1109	1064	12.45
22	B_2u	348	334	4.11
23	B_3g	3223	3092	0.00
24	B_3g	1658	1591	0.00
25	B_3g	1308	1255	0.00
26	B_3g	648	622	0.00
27	B_3g	448	429	0.00
28	B_3u	859	824	78.38
29	B_3u	521	500	17.51
30	B_3u	161	154	1.51

Atom	y (Å)	z (Å)
C1	0.000	1.359
C2	0.000	-1.359
C3	1.212	0.694
C4	-1.212	0.694
C5	-1.212	-0.694
C6	1.212	-0.694
F7	0.000	2.714
F8	0.000	-2.714
H9	2.137	1.251
H10	-2.137	1.251
H11	-2.137	-1.251
H12	2.137	-1.251

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7185	1.3822	1.3822	2.3846	2.3846	1.3547	4.0732	2.1393	2.1393	3.3731	3.3731
C2	2.7185		2.3846	2.3846	1.3822	1.3822	4.0732	1.3547	3.3731	3.3731	2.1393	2.1393
C3	1.3822	2.3846		2.4237	2.7935	1.3890	2.3551	3.6175	1.0791	3.3943	3.8725	2.1540
C4	1.3822	2.3846	2.4237		1.3890	2.7935	2.3551	3.6175	3.3943	1.0791	2.1540	3.8725
C5	2.3846	1.3822	2.7935	1.3890		2.4237	3.6175	2.3551	3.8725	2.1540	1.0791	3.3943
C6	2.3846	1.3822	1.3890	2.7935	2.4237		3.6175	2.3551	2.1540	3.8725	3.3943	1.0791
F7	1.3547	4.0732	2.3551	2.3551	3.6175	3.6175		5.4278	2.5894	2.5894	4.5038	4.5038
F8	4.0732	1.3547	3.6175	3.6175	2.3551	2.3551	5.4278		4.5038	4.5038	2.5894	2.5894
H9	2.1393	3.3731	1.0791	3.3943	3.8725	2.1540	2.5894	4.5038		4.2730	4.9515	2.5018
H10	2.1393	3.3731	3.3943	1.0791	2.1540	3.8725	2.5894	4.5038	4.2730		2.5018	4.9515
H11	3.3731	2.1393	3.8725	2.1540	1.0791	3.3943	4.5038	2.5894	4.9515	2.5018		4.2730
H12	3.3731	2.1393	2.1540	3.8725	3.3943	1.0791	4.5038	2.5894	2.5018	4.9515	4.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.746	C1	C3	H9	120.217
C1	C4	C5	118.746	C1	C4	H10	120.217
C2	C5	C4	118.746	C2	C5	H11	120.217
C2	C6	C3	118.746	C2	C6	H12	120.217
C3	C1	C4	122.508	C3	C1	F7	118.746
C3	C6	H12	121.037	C4	C1	F7	118.746
C4	C5	H11	121.037	C5	C2	C6	122.508
C5	C2	F8	118.746	C5	C4	H10	121.037
C6	C2	F8	118.746	C6	C3	H9	121.037

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.309
2	C	0.309
3	C	-0.201
4	C	-0.201
5	C	-0.201
6	C	-0.201
7	F	-0.212
8	F	-0.212
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

<r²>	254.416
(<r²>)^1/2	15.950

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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