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	hartrees
Energy at 0K	-428.564233
Energy at 298.15K	-428.569501
HF Energy	-428.564233
Nuclear repulsion energy	345.279057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3364	3043	0.00
2	A_g	1801	1629	0.00
3	A_g	1384	1252	0.00
4	A_g	1249	1130	0.00
5	A_g	927	839	0.00
6	A_g	490	443	0.00
7	A_u	1089	985	0.00
8	A_u	476	430	0.00
9	B_1g	916	828	0.00
10	B_1u	3347	3028	6.51
11	B_1u	1678	1518	289.22
12	B_1u	1349	1220	222.15
13	B_1u	1103	997	1.47
14	B_1u	806	729	66.90
15	B_2g	1067	965	0.00
16	B_2g	784	709	0.00
17	B_2g	416	377	0.00
18	B_2u	3363	3042	2.28
19	B_2u	1555	1407	0.16
20	B_2u	1253	1133	0.15
21	B_2u	1147	1038	13.56
22	B_2u	378	342	5.26
23	B_3g	3349	3029	0.00
24	B_3g	1790	1619	0.00
25	B_3g	1417	1281	0.00
26	B_3g	697	631	0.00
27	B_3g	488	441	0.00
28	B_3u	959	868	88.95
29	B_3u	575	521	22.14
30	B_3u	178	161	1.85

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	2.682
F8	0.000	-2.682
H9	2.119	1.246
H10	-2.119	1.246
H11	-2.119	-1.246
H12	2.119	-1.246

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7151	1.3745	1.3745	2.3753	2.3753	1.3243	4.0395	2.1218	2.1218	3.3569	3.3569
C2	2.7151		2.3753	2.3753	1.3745	1.3745	4.0395	1.3243	3.3569	3.3569	2.1218	2.1218
C3	1.3745	2.3753		2.4041	2.7731	1.3822	2.3256	3.5808	1.0718	3.3670	3.8447	2.1432
C4	1.3745	2.3753	2.4041		1.3822	2.7731	2.3256	3.5808	3.3670	1.0718	2.1432	3.8447
C5	2.3753	1.3745	2.7731	1.3822		2.4041	3.5808	2.3256	3.8447	2.1432	1.0718	3.3670
C6	2.3753	1.3745	1.3822	2.7731	2.4041		3.5808	2.3256	2.1432	3.8447	3.3670	1.0718
F7	1.3243	4.0395	2.3256	2.3256	3.5808	3.5808		5.3638	2.5595	2.5595	4.4631	4.4631
F8	4.0395	1.3243	3.5808	3.5808	2.3256	2.3256	5.3638		4.4631	4.4631	2.5595	2.5595
H9	2.1218	3.3569	1.0718	3.3670	3.8447	2.1432	2.5595	4.4631		4.2378	4.9163	2.4922
H10	2.1218	3.3569	3.3670	1.0718	2.1432	3.8447	2.5595	4.4631	4.2378		2.4922	4.9163
H11	3.3569	2.1218	3.8447	2.1432	1.0718	3.3670	4.4631	2.5595	4.9163	2.4922		4.2378
H12	3.3569	2.1218	2.1432	3.8447	3.3670	1.0718	4.4631	2.5595	2.4922	4.9163	4.2378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.006	C1	C3	H9	119.805
C1	C4	C5	119.006	C1	C4	H10	119.805
C2	C5	C4	119.006	C2	C5	H11	119.805
C2	C6	C3	119.006	C2	C6	H12	119.805
C3	C1	C4	121.988	C3	C1	F7	119.006
C3	C6	H12	121.189	C4	C1	F7	119.006
C4	C5	H11	121.189	C5	C2	C6	121.988
C5	C2	F8	119.006	C5	C4	H10	121.189
C6	C2	F8	119.006	C6	C3	H9	121.189

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

using model chemistry: HF/daug-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	2.124
2	C	2.124
3	C	-1.117
4	C	-1.117
5	C	-1.117
6	C	-1.117
7	F	-1.141
8	F	-1.141
9	H	0.626
10	H	0.626
11	H	0.626
12	H	0.626

<r²>	250.301
(<r²>)^1/2	15.821

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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