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	hartrees
Energy at 0K	-427.954073
Energy at 298.15K
HF Energy	-427.954073
Nuclear repulsion energy	340.320307

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	3271	3140	0.00	227.96	0.16	0.27
2	A_g	1696	1628	0.00	7.48	0.68	0.81
3	A_g	1351	1296	0.00	13.50	0.21	0.34
4	A_g	1209	1161	0.00	6.66	0.68	0.81
5	A_g	886	851	0.00	30.76	0.11	0.20
6	A_g	472	453	0.00	4.92	0.43	0.60
7	A_u	1040	998	0.00	0.00	0.00	0.00
8	A_u	464	445	0.00	0.00	0.00	0.00
9	B_1g	871	836	0.00	5.35	0.75	0.86
10	B_1u	3254	3124	2.58	0.00	0.00	0.00
11	B_1u	1599	1535	212.53	0.00	0.00	0.00
12	B_1u	1303	1251	77.72	0.00	0.00	0.00
13	B_1u	1055	1013	1.20	0.00	0.00	0.00
14	B_1u	773	742	34.90	0.00	0.00	0.00
15	B_2g	1037	995	0.00	2.18	0.75	0.86
16	B_2g	778	746	0.00	0.06	0.75	0.86
17	B_2g	408	391	0.00	3.89	0.75	0.86
18	B_2u	3268	3137	0.01	0.00	0.00	0.00
19	B_2u	1465	1407	0.04	0.00	0.00	0.00
20	B_2u	1358	1303	0.34	0.00	0.00	0.00
21	B_2u	1143	1097	15.09	0.00	0.00	0.00
22	B_2u	336	322	4.20	0.00	0.00	0.00
23	B_3g	3256	3125	0.00	107.84	0.75	0.86
24	B_3g	1650	1584	0.00	7.67	0.75	0.86
25	B_3g	1349	1294	0.00	1.44	0.75	0.86
26	B_3g	674	647	0.00	7.29	0.75	0.86
27	B_3g	441	423	0.00	0.39	0.75	0.86
28	B_3u	911	875	135.17	0.00	0.00	0.00
29	B_3u	550	528	20.62	0.00	0.00	0.00
30	B_3u	167	160	1.64	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.380
C2	0.000	-1.380
C3	1.205	0.694
C4	-1.205	0.694
C5	-1.205	-0.694
C6	1.205	-0.694
F7	0.000	2.744
F8	0.000	-2.744
H9	2.133	1.252
H10	-2.133	1.252
H11	-2.133	-1.252
H12	2.133	-1.252

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7601	1.3868	1.3868	2.3994	2.3994	1.3640	4.1241	2.1364	2.1364	3.3875	3.3875
C2	2.7601		2.3994	2.3994	1.3868	1.3868	4.1241	1.3640	3.3875	3.3875	2.1364	2.1364
C3	1.3868	2.3994		2.4110	2.7825	1.3890	2.3778	3.6437	1.0817	3.3842	3.8640	2.1559
C4	1.3868	2.3994	2.4110		1.3890	2.7825	2.3778	3.6437	3.3842	1.0817	2.1559	3.8640
C5	2.3994	1.3868	2.7825	1.3890		2.4110	3.6437	2.3778	3.8640	2.1559	1.0817	3.3842
C6	2.3994	1.3868	1.3890	2.7825	2.4110		3.6437	2.3778	2.1559	3.8640	3.3842	1.0817
F7	1.3640	4.1241	2.3778	2.3778	3.6437	3.6437		5.4881	2.6027	2.6027	4.5294	4.5294
F8	4.1241	1.3640	3.6437	3.6437	2.3778	2.3778	5.4881		4.5294	4.5294	2.6027	2.6027
H9	2.1364	3.3875	1.0817	3.3842	3.8640	2.1559	2.6027	4.5294		4.2650	4.9457	2.5038
H10	2.1364	3.3875	3.3842	1.0817	2.1559	3.8640	2.6027	4.5294	4.2650		2.5038	4.9457
H11	3.3875	2.1364	3.8640	2.1559	1.0817	3.3842	4.5294	2.6027	4.9457	2.5038		4.2650
H12	3.3875	2.1364	2.1559	3.8640	3.3842	1.0817	4.5294	2.6027	2.5038	4.9457	4.2650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	119.627	C1	C3	H9	119.355
C1	C4	C5	119.627	C1	C4	H10	119.355
C2	C5	C4	119.627	C2	C5	H11	119.355
C2	C6	C3	119.627	C2	C6	H12	119.355
C3	C1	C4	120.746	C3	C1	F7	119.627
C3	C6	H12	121.018	C4	C1	F7	119.627
C4	C5	H11	121.018	C5	C2	C6	120.746
C5	C2	F8	119.627	C5	C4	H10	121.018
C6	C2	F8	119.627	C6	C3	H9	121.018

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

using model chemistry: HSEh1PBE/3-21G*

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	0.297
2	C	0.297
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	C	-0.253
7	F	-0.298
8	F	-0.298
9	H	0.253
10	H	0.253
11	H	0.253
12	H	0.253

<r²>	257.051
(<r²>)^1/2	16.033

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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