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	hartrees
Energy at 0K	-428.563470
Energy at 298.15K
HF Energy	-428.563470
Nuclear repulsion energy	345.285978

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	3364	3063	0.00	258.16	0.14	0.24
2	A_g	1801	1640	0.00	4.04	0.73	0.84
3	A_g	1384	1260	0.00	40.15	0.06	0.11
4	A_g	1249	1137	0.00	6.98	0.71	0.83
5	A_g	927	844	0.00	43.28	0.04	0.08
6	A_g	490	446	0.00	5.16	0.31	0.47
7	A_u	1082	985	0.00	0.00	0.00	0.00
8	A_u	474	432	0.00	0.00	0.00	0.00
9	B_1g	915	833	0.00	1.63	0.75	0.86
10	B_1u	3347	3047	6.53	0.00	0.00	0.00
11	B_1u	1678	1528	289.95	0.00	0.00	0.00
12	B_1u	1349	1228	221.79	0.00	0.00	0.00
13	B_1u	1102	1003	1.55	0.00	0.00	0.00
14	B_1u	806	734	66.88	0.00	0.00	0.00
15	B_2g	1061	966	0.00	0.22	0.75	0.86
16	B_2g	773	704	0.00	1.36	0.75	0.86
17	B_2g	414	376	0.00	3.51	0.75	0.86
18	B_2u	3363	3062	2.27	0.00	0.13	0.23
19	B_2u	1555	1416	0.19	0.00	0.36	0.53
20	B_2u	1253	1141	0.13	0.00	0.62	0.77
21	B_2u	1148	1045	13.47	0.00	0.00	0.00
22	B_2u	378	344	5.29	0.00	0.00	0.00
23	B_3g	3349	3049	0.00	105.32	0.75	0.86
24	B_3g	1790	1630	0.00	17.45	0.75	0.86
25	B_3g	1417	1290	0.00	0.56	0.75	0.86
26	B_3g	697	635	0.00	4.68	0.75	0.86
27	B_3g	488	444	0.00	0.00	0.75	0.86
28	B_3u	959	873	89.40	0.00	0.00	0.00
29	B_3u	576	525	22.38	0.00	0.00	0.00
30	B_3u	177	161	1.87	0.00	0.00	0.00

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		2.7156	1.3744	1.3744	2.3753	2.3753	1.3243	4.0399	2.1218	2.1218	3.3567	3.3567
C2	2.7156		2.3753	2.3753	1.3744	1.3744	4.0399	1.3243	3.3567	3.3567	2.1218	2.1218
C3	1.3744	2.3753		2.4036	2.7726	1.3821	2.3257	3.5809	1.0717	3.3666	3.8441	2.1429
C4	1.3744	2.3753	2.4036		1.3821	2.7726	2.3257	3.5809	3.3666	1.0717	2.1429	3.8441
C5	2.3753	1.3744	2.7726	1.3821		2.4036	3.5809	2.3257	3.8441	2.1429	1.0717	3.3666
C6	2.3753	1.3744	1.3821	2.7726	2.4036		3.5809	2.3257	2.1429	3.8441	3.3666	1.0717
F7	1.3243	4.0399	2.3257	2.3257	3.5809	3.5809		5.3643	2.5598	2.5598	4.4629	4.4629
F8	4.0399	1.3243	3.5809	3.5809	2.3257	2.3257	5.3643		4.4629	4.4629	2.5598	2.5598
H9	2.1218	3.3567	1.0717	3.3666	3.8441	2.1429	2.5598	4.4629		4.2376	4.9157	2.4914
H10	2.1218	3.3567	3.3666	1.0717	2.1429	3.8441	2.5598	4.4629	4.2376		2.4914	4.9157
H11	3.3567	2.1218	3.8441	2.1429	1.0717	3.3666	4.4629	2.5598	4.9157	2.4914		4.2376
H12	3.3567	2.1218	2.1429	3.8441	3.3666	1.0717	4.4629	2.5598	2.4914	4.9157	4.2376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.021	C1	C3	H9	119.810
C1	C4	C5	119.021	C1	C4	H10	119.810
C2	C5	C4	119.021	C2	C5	H11	119.810
C2	C6	C3	119.021	C2	C6	H12	119.810
C3	C1	C4	121.957	C3	C1	F7	119.021
C3	C6	H12	121.169	C4	C1	F7	119.021
C4	C5	H11	121.169	C5	C2	C6	121.957
C5	C2	F8	119.021	C5	C4	H10	121.169
C6	C2	F8	119.021	C6	C3	H9	121.169

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

using model chemistry: HF/aug-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	0.744
2	C	0.744
3	C	-0.650
4	C	-0.650
5	C	-0.650
6	C	-0.650
7	F	-0.492
8	F	-0.492
9	H	0.524
10	H	0.524
11	H	0.524
12	H	0.524

<r²>	250.319
(<r²>)^1/2	15.821

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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