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	hartrees
Energy at 0K	-430.396374
Energy at 298.15K
HF Energy	-430.396374
Nuclear repulsion energy	340.148396

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	3141	3119	0.00	312.69	0.17	0.29
2	A_g	1605	1593	0.00	5.52	0.66	0.80
3	A_g	1246	1237	0.00	21.33	0.11	0.19
4	A_g	1123	1115	0.00	7.59	0.63	0.77
5	A_g	848	842	0.00	35.03	0.07	0.14
6	A_g	443	440	0.00	5.08	0.41	0.58
7	A_u	923	916	0.00	0.00	0.00	0.00
8	A_u	421	419	0.00	0.00	0.00	0.00
9	B_1g	779	774	0.00	0.73	0.75	0.86
10	B_1u	3126	3104	5.82	0.00	0.00	0.00
11	B_1u	1494	1483	237.51	0.00	0.00	0.00
12	B_1u	1193	1185	171.41	0.00	0.00	0.00
13	B_1u	997	990	1.15	0.00	0.00	0.00
14	B_1u	730	725	58.21	0.00	0.00	0.00
15	B_2g	907	901	0.00	0.66	0.75	0.86
16	B_2g	692	688	0.00	0.40	0.75	0.86
17	B_2g	366	363	0.00	3.42	0.75	0.86
18	B_2u	3140	3118	0.70	0.00	0.00	0.00
19	B_2u	1405	1396	0.59	0.00	0.00	0.00
20	B_2u	1346	1336	0.01	0.00	0.00	0.00
21	B_2u	1073	1066	13.03	0.00	0.00	0.00
22	B_2u	338	336	3.25	0.00	0.00	0.00
23	B_3g	3128	3107	0.00	131.65	0.75	0.86
24	B_3g	1607	1596	0.00	6.32	0.75	0.86
25	B_3g	1255	1247	0.00	2.24	0.75	0.86
26	B_3g	626	622	0.00	6.82	0.75	0.86
27	B_3g	433	430	0.00	0.10	0.75	0.86
28	B_3u	822	816	70.86	0.00	0.00	0.00
29	B_3u	499	495	18.33	0.00	0.00	0.00
30	B_3u	153	152	1.14	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.372
C2	0.000	-1.372
C3	1.218	0.698
C4	-1.218	0.698
C5	-1.218	-0.698
C6	1.218	-0.698
F7	0.000	2.728
F8	0.000	-2.728
H9	2.148	1.264
H10	-2.148	1.264
H11	-2.148	-1.264
H12	2.148	-1.264

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7433	1.3916	1.3916	2.4013	2.4013	1.3562	4.0995	2.1510	2.1510	3.4003	3.4003
C2	2.7433		2.4013	2.4013	1.3916	1.3916	4.0995	1.3562	3.4003	3.4003	2.1510	2.1510
C3	1.3916	2.4013		2.4353	2.8071	1.3961	2.3670	3.6358	1.0893	3.4132	3.8961	2.1716
C4	1.3916	2.4013	2.4353		1.3961	2.8071	2.3670	3.6358	3.4132	1.0893	2.1716	3.8961
C5	2.4013	1.3916	2.8071	1.3961		2.4353	3.6358	2.3670	3.8961	2.1716	1.0893	3.4132
C6	2.4013	1.3916	1.3961	2.8071	2.4353		3.6358	2.3670	2.1716	3.8961	3.4132	1.0893
F7	1.3562	4.0995	2.3670	2.3670	3.6358	3.6358		5.4557	2.5996	2.5996	4.5333	4.5333
F8	4.0995	1.3562	3.6358	3.6358	2.3670	2.3670	5.4557		4.5333	4.5333	2.5996	2.5996
H9	2.1510	3.4003	1.0893	3.4132	3.8961	2.1716	2.5996	4.5333		4.2967	4.9852	2.5280
H10	2.1510	3.4003	3.4132	1.0893	2.1716	3.8961	2.5996	4.5333	4.2967		2.5280	4.9852
H11	3.4003	2.1510	3.8961	2.1716	1.0893	3.4132	4.5333	2.5996	4.9852	2.5280		4.2967
H12	3.4003	2.1510	2.1716	3.8961	3.4132	1.0893	4.5333	2.5996	2.5280	4.9852	4.2967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.952	C1	C3	H9	119.743
C1	C4	C5	118.952	C1	C4	H10	119.743
C2	C5	C4	118.952	C2	C5	H11	119.743
C2	C6	C3	118.952	C2	C6	H12	119.743
C3	C1	C4	122.097	C3	C1	F7	118.952
C3	C6	H12	121.306	C4	C1	F7	118.952
C4	C5	H11	121.306	C5	C2	C6	122.097
C5	C2	F8	118.952	C5	C4	H10	121.306
C6	C2	F8	118.952	C6	C3	H9	121.306

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

using model chemistry: PBEPBEultrafine/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	0.238
2	C	0.238
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	F	-0.146
8	F	-0.146
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	256.558
(<r²>)^1/2	16.017

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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