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	hartrees
Energy at 0K	-430.645336
Energy at 298.15K
HF Energy	-430.645336
Nuclear repulsion energy	340.374444

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	3163	3120	0.00	310.68	0.14	0.25
2	A_g	1605	1583	0.00	5.54	0.70	0.83
3	A_g	1237	1220	0.00	25.95	0.07	0.12
4	A_g	1141	1125	0.00	7.72	0.57	0.73
5	A_g	848	837	0.00	37.20	0.06	0.12
6	A_g	449	442	0.00	5.73	0.37	0.54
7	A_u	927	915	0.00	0.00	0.00	0.00
8	A_u	424	418	0.00	0.00	0.00	0.00
9	B_1g	782	771	0.00	0.01	0.75	0.86
10	B_1u	3149	3106	7.90	0.00	0.00	0.00
11	B_1u	1503	1482	225.97	0.00	0.00	0.00
12	B_1u	1194	1178	207.98	0.00	0.00	0.00
13	B_1u	1008	994	0.96	0.00	0.00	0.00
14	B_1u	731	721	67.47	0.00	0.00	0.00
15	B_2g	907	895	0.00	0.22	0.75	0.86
16	B_2g	690	681	0.00	0.56	0.75	0.86
17	B_2g	365	360	0.00	3.04	0.75	0.86
18	B_2u	3163	3119	2.86	0.00	0.00	0.00
19	B_2u	1413	1394	0.73	0.00	0.00	0.00
20	B_2u	1334	1315	0.00	0.00	0.00	0.00
21	B_2u	1089	1074	11.84	0.00	0.00	0.00
22	B_2u	343	338	3.63	0.00	0.00	0.00
23	B_3g	3151	3108	0.00	126.60	0.75	0.86
24	B_3g	1609	1587	0.00	7.41	0.75	0.86
25	B_3g	1278	1261	0.00	1.64	0.75	0.86
26	B_3g	635	627	0.00	6.73	0.75	0.86
27	B_3g	442	436	0.00	0.10	0.75	0.86
28	B_3u	824	813	69.17	0.00	0.00	0.00
29	B_3u	502	495	18.79	0.00	0.00	0.00
30	B_3u	154	152	1.28	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.370
C2	0.000	-1.370
C3	1.217	0.698
C4	-1.217	0.698
C5	-1.217	-0.698
C6	1.217	-0.698
F7	0.000	2.727
F8	0.000	-2.727
H9	2.145	1.259
H10	-2.145	1.259
H11	-2.145	-1.259
H12	2.145	-1.259

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.7404	1.3904	1.3904	2.3995	2.3995	1.3568	4.0972	2.1478	2.1478	3.3935	3.3935
C2	2.7404		2.3995	2.3995	1.3904	1.3904	4.0972	1.3568	3.3935	3.3935	2.1478	2.1478
C3	1.3904	2.3995		2.4339	2.8056	1.3956	2.3661	3.6346	1.0847	3.4085	3.8901	2.1660
C4	1.3904	2.3995	2.4339		1.3956	2.8056	2.3661	3.6346	3.4085	1.0847	2.1660	3.8901
C5	2.3995	1.3904	2.8056	1.3956		2.4339	3.6346	2.3661	3.8901	2.1660	1.0847	3.4085
C6	2.3995	1.3904	1.3956	2.8056	2.4339		3.6346	2.3661	2.1660	3.8901	3.4085	1.0847
F7	1.3568	4.0972	2.3661	2.3661	3.6346	3.6346		5.4540	2.5989	2.5989	4.5268	4.5268
F8	4.0972	1.3568	3.6346	3.6346	2.3661	2.3661	5.4540		4.5268	4.5268	2.5989	2.5989
H9	2.1478	3.3935	1.0847	3.4085	3.8901	2.1660	2.5989	4.5268		4.2899	4.9747	2.5188
H10	2.1478	3.3935	3.4085	1.0847	2.1660	3.8901	2.5989	4.5268	4.2899		2.5188	4.9747
H11	3.3935	2.1478	3.8901	2.1660	1.0847	3.4085	4.5268	2.5989	4.9747	2.5188		4.2899
H12	3.3935	2.1478	2.1660	3.8901	3.4085	1.0847	4.5268	2.5989	2.5188	4.9747	4.2899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	118.922	C1	C3	H9	119.896
C1	C4	C5	118.922	C1	C4	H10	119.896
C2	C5	C4	118.922	C2	C5	H11	119.896
C2	C6	C3	118.922	C2	C6	H12	119.896
C3	C1	C4	122.155	C3	C1	F7	118.922
C3	C6	H12	121.182	C4	C1	F7	118.922
C4	C5	H11	121.182	C5	C2	C6	122.155
C5	C2	F8	118.922	C5	C4	H10	121.182
C6	C2	F8	118.922	C6	C3	H9	121.182

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

using model chemistry: B97D3/Def2TZVPP

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	0.242
2	C	0.242
3	C	-0.125
4	C	-0.125
5	C	-0.125
6	C	-0.125
7	F	-0.187
8	F	-0.187
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

<r²>	256.382
(<r²>)^1/2	16.012

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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