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	hartrees
Energy at 0K	-430.298658
Energy at 298.15K
HF Energy	-430.298658
Nuclear repulsion energy	341.900242

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	3253	3105	0.00	271.50	0.15	0.27
2	A_g	1701	1623	0.00	6.87	0.68	0.81
3	A_g	1331	1270	0.00	15.11	0.17	0.28
4	A_g	1162	1109	0.00	9.09	0.69	0.82
5	A_g	886	846	0.00	32.41	0.10	0.17
6	A_g	457	436	0.00	4.33	0.47	0.64
7	A_u	956	912	0.00	0.00	0.00	0.00
8	A_u	436	416	0.00	0.00	0.00	0.00
9	B_1g	816	779	0.00	5.02	0.75	0.86
10	B_1u	3239	3091	5.31	0.00	0.00	0.00
11	B_1u	1575	1503	271.59	0.00	0.00	0.00
12	B_1u	1268	1210	144.73	0.00	0.00	0.00
13	B_1u	1030	983	2.51	0.00	0.00	0.00
14	B_1u	758	724	48.74	0.00	0.00	0.00
15	B_2g	931	889	0.00	2.82	0.75	0.86
16	B_2g	695	663	0.00	0.18	0.75	0.86
17	B_2g	385	367	0.00	4.14	0.75	0.86
18	B_2u	3253	3104	0.59	0.00	0.00	0.00
19	B_2u	1467	1400	0.79	0.00	0.00	0.00
20	B_2u	1380	1317	0.60	0.00	0.00	0.00
21	B_2u	1110	1059	13.42	0.00	0.00	0.00
22	B_2u	350	334	3.87	0.00	0.00	0.00
23	B_3g	3241	3093	0.00	124.94	0.75	0.86
24	B_3g	1687	1610	0.00	7.35	0.75	0.86
25	B_3g	1297	1238	0.00	2.28	0.75	0.86
26	B_3g	648	619	0.00	7.53	0.75	0.86
27	B_3g	446	426	0.00	0.09	0.75	0.86
28	B_3u	848	809	82.96	0.00	0.00	0.00
29	B_3u	520	497	10.56	0.00	0.00	0.00
30	B_3u	163	156	1.35	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.369
C2	0.000	-1.369
C3	1.213	0.696
C4	-1.213	0.696
C5	-1.213	-0.696
C6	1.213	-0.696
F7	0.000	2.711
F8	0.000	-2.711
H9	2.139	1.260
H10	-2.139	1.260
H11	-2.139	-1.260
H12	2.139	-1.260

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7374	1.3873	1.3873	2.3943	2.3943	1.3419	4.0793	2.1413	2.1413	3.3890	3.3890
C2	2.7374		2.3943	2.3943	1.3873	1.3873	4.0793	1.3419	3.3890	3.3890	2.1413	2.1413
C3	1.3873	2.3943		2.4260	2.7965	1.3911	2.3520	3.6157	1.0843	3.3988	3.8805	2.1638
C4	1.3873	2.3943	2.4260		1.3911	2.7965	2.3520	3.6157	3.3988	1.0843	2.1638	3.8805
C5	2.3943	1.3873	2.7965	1.3911		2.4260	3.6157	2.3520	3.8805	2.1638	1.0843	3.3988
C6	2.3943	1.3873	1.3911	2.7965	2.4260		3.6157	2.3520	2.1638	3.8805	3.3988	1.0843
F7	1.3419	4.0793	2.3520	2.3520	3.6157	3.6157		5.4211	2.5840	2.5840	4.5101	4.5101
F8	4.0793	1.3419	3.6157	3.6157	2.3520	2.3520	5.4211		4.5101	4.5101	2.5840	2.5840
H9	2.1413	3.3890	1.0843	3.3988	3.8805	2.1638	2.5840	4.5101		4.2772	4.9646	2.5206
H10	2.1413	3.3890	3.3988	1.0843	2.1638	3.8805	2.5840	4.5101	4.2772		2.5206	4.9646
H11	3.3890	2.1413	3.8805	2.1638	1.0843	3.3988	4.5101	2.5840	4.9646	2.5206		4.2772
H12	3.3890	2.1413	2.1638	3.8805	3.3988	1.0843	4.5101	2.5840	2.5206	4.9646	4.2772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.029	C1	C3	H9	119.581
C1	C4	C5	119.029	C1	C4	H10	119.581
C2	C5	C4	119.029	C2	C5	H11	119.581
C2	C6	C3	119.029	C2	C6	H12	119.581
C3	C1	C4	121.942	C3	C1	F7	119.029
C3	C6	H12	121.390	C4	C1	F7	119.029
C4	C5	H11	121.390	C5	C2	C6	121.942
C5	C2	F8	119.029	C5	C4	H10	121.390
C6	C2	F8	119.029	C6	C3	H9	121.390

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

using model chemistry: HSEh1PBE/6-31G**

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	0.357
2	C	0.357
3	C	-0.179
4	C	-0.179
5	C	-0.179
6	C	-0.179
7	F	-0.297
8	F	-0.297
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

<r²>	253.527
(<r²>)^1/2	15.923

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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