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	hartrees
Energy at 0K	-428.553456
Energy at 298.15K	-428.558666
HF Energy	-428.553456
Nuclear repulsion energy	345.067813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3373	3065	0.00
2	A_g	1803	1638	0.00
3	A_g	1384	1258	0.00
4	A_g	1254	1139	0.00
5	A_g	929	844	0.00
6	A_g	492	447	0.00
7	A_u	1062	965	0.00
8	A_u	467	424	0.00
9	B_1g	906	824	0.00
10	B_1u	3357	3050	5.04
11	B_1u	1680	1527	296.23
12	B_1u	1350	1227	218.48
13	B_1u	1105	1004	2.19
14	B_1u	807	733	68.83
15	B_2g	993	902	0.00
16	B_2g	694	631	0.00
17	B_2g	397	361	0.00
18	B_2u	3372	3064	1.35
19	B_2u	1558	1415	0.50
20	B_2u	1253	1138	0.18
21	B_2u	1154	1049	15.87
22	B_2u	379	345	6.29
23	B_3g	3359	3052	0.00
24	B_3g	1789	1626	0.00
25	B_3g	1420	1290	0.00
26	B_3g	700	636	0.00
27	B_3g	490	446	0.00
28	B_3u	941	855	96.51
29	B_3u	570	518	19.84
30	B_3u	176	160	2.28

Atom	y (Å)	z (Å)
C1	0.000	1.358
C2	0.000	-1.358
C3	1.202	0.691
C4	-1.202	0.691
C5	-1.202	-0.691
C6	1.202	-0.691
F7	0.000	2.684
F8	0.000	-2.684
H9	2.120	1.247
H10	-2.120	1.247
H11	-2.120	-1.247
H12	2.120	-1.247

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7151	1.3745	1.3745	2.3755	2.3755	1.3268	4.0419	2.1229	2.1229	3.3582	3.3582
C2	2.7151		2.3755	2.3755	1.3745	1.3745	4.0419	1.3268	3.3582	3.3582	2.1229	2.1229
C3	1.3745	2.3755		2.4045	2.7736	1.3825	2.3276	3.5833	1.0728	3.3684	3.8462	2.1444
C4	1.3745	2.3755	2.4045		1.3825	2.7736	2.3276	3.5833	3.3684	1.0728	2.1444	3.8462
C5	2.3755	1.3745	2.7736	1.3825		2.4045	3.5833	2.3276	3.8462	2.1444	1.0728	3.3684
C6	2.3755	1.3745	1.3825	2.7736	2.4045		3.5833	2.3276	2.1444	3.8462	3.3684	1.0728
F7	1.3268	4.0419	2.3276	2.3276	3.5833	3.5833		5.3687	2.5614	2.5614	4.4664	4.4664
F8	4.0419	1.3268	3.5833	3.5833	2.3276	2.3276	5.3687		4.4664	4.4664	2.5614	2.5614
H9	2.1229	3.3582	1.0728	3.3684	3.8462	2.1444	2.5614	4.4664		4.2400	4.9190	2.4937
H10	2.1229	3.3582	3.3684	1.0728	2.1444	3.8462	2.5614	4.4664	4.2400		2.4937	4.9190
H11	3.3582	2.1229	3.8462	2.1444	1.0728	3.3684	4.4664	2.5614	4.9190	2.4937		4.2400
H12	3.3582	2.1229	2.1444	3.8462	3.3684	1.0728	4.4664	2.5614	2.4937	4.9190	4.2400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.997	C1	C3	H9	119.815
C1	C4	C5	118.997	C1	C4	H10	119.815
C2	C5	C4	118.997	C2	C5	H11	119.815
C2	C6	C3	118.997	C2	C6	H12	119.815
C3	C1	C4	122.007	C3	C1	F7	118.997
C3	C6	H12	121.188	C4	C1	F7	118.997
C4	C5	H11	121.188	C5	C2	C6	122.007
C5	C2	F8	118.997	C5	C4	H10	121.188
C6	C2	F8	118.997	C6	C3	H9	121.188

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

using model chemistry: HF/TZVP

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	0.232
2	C	0.232
3	C	-0.141
4	C	-0.141
5	C	-0.141
6	C	-0.141
7	F	-0.243
8	F	-0.243
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147

<r²>	250.782
(<r²>)^1/2	15.836

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

using model chemistry: HF/TZVP

States and conformations

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