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	hartrees
Energy at 0K	-424.600796
Energy at 298.15K
HF Energy	-424.600796
Nuclear repulsion energy	336.416236

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	3525	3109	0.00	143.37	0.18	0.31
2	A_g	1809	1595	0.00	23.99	0.74	0.85
3	A_g	1459	1287	0.00	7.11	0.30	0.46
4	A_g	1240	1094	0.00	10.53	0.67	0.80
5	A_g	913	805	0.00	25.43	0.10	0.18
6	A_g	459	405	0.00	3.11	0.49	0.66
7	A_u	1036	914	0.00	0.00	0.00	0.00
8	A_u	438	386	0.00	0.00	0.00	0.00
9	B_1g	883	779	0.00	5.48	0.75	0.86
10	B_1u	3505	3092	3.67	0.00	0.00	0.00
11	B_1u	1688	1489	199.73	0.00	0.00	0.00
12	B_1u	1399	1234	34.21	0.00	0.00	0.00
13	B_1u	1068	942	0.53	0.00	0.00	0.00
14	B_1u	788	696	8.80	0.00	0.00	0.00
15	B_2g	1009	890	0.00	2.73	0.75	0.86
16	B_2g	746	658	0.00	0.00	0.75	0.86
17	B_2g	382	337	0.00	1.32	0.75	0.86
18	B_2u	3522	3107	34.92	0.00	0.00	0.00
19	B_2u	1550	1367	0.00	0.00	0.00	0.00
20	B_2u	1333	1176	8.78	0.00	0.00	0.00
21	B_2u	1181	1042	3.07	0.00	0.00	0.00
22	B_2u	343	302	1.47	0.00	0.00	0.00
23	B_3g	3510	3096	0.00	81.16	0.75	0.86
24	B_3g	1714	1511	0.00	4.36	0.75	0.86
25	B_3g	1382	1219	0.00	2.92	0.75	0.86
26	B_3g	672	593	0.00	6.04	0.75	0.86
27	B_3g	441	389	0.00	0.49	0.75	0.86
28	B_3u	872	769	49.07	0.00	0.00	0.00
29	B_3u	532	469	3.33	0.00	0.00	0.00
30	B_3u	160	141	0.15	0.00	0.00	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.406
C2	0.000	-1.406
C3	1.225	0.698
C4	-1.225	0.698
C5	-1.225	-0.698
C6	1.225	-0.698
F7	0.000	2.769
F8	0.000	-2.769
H9	2.168	1.255
H10	-2.168	1.255
H11	-2.168	-1.255
H12	2.168	-1.255

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		2.8113	1.4150	1.4150	2.4339	2.4339	1.3637	4.1750	2.1730	2.1730	3.4317	3.4317
C2	2.8113		2.4339	2.4339	1.4150	1.4150	4.1750	1.3637	3.4317	3.4317	2.1730	2.1730
C3	1.4150	2.4339		2.4501	2.8194	1.3950	2.4069	3.6769	1.0950	3.4382	3.9143	2.1678
C4	1.4150	2.4339	2.4501		1.3950	2.8194	2.4069	3.6769	3.4382	1.0950	2.1678	3.9143
C5	2.4339	1.4150	2.8194	1.3950		2.4501	3.6769	2.4069	3.9143	2.1678	1.0950	3.4382
C6	2.4339	1.4150	1.3950	2.8194	2.4501		3.6769	2.4069	2.1678	3.9143	3.4382	1.0950
F7	1.3637	4.1750	2.4069	2.4069	3.6769	3.6769		5.5387	2.6445	2.6445	4.5707	4.5707
F8	4.1750	1.3637	3.6769	3.6769	2.4069	2.4069	5.5387		4.5707	4.5707	2.6445	2.6445
H9	2.1730	3.4317	1.0950	3.4382	3.9143	2.1678	2.6445	4.5707		4.3355	5.0093	2.5093
H10	2.1730	3.4317	3.4382	1.0950	2.1678	3.9143	2.6445	4.5707	4.3355		2.5093	5.0093
H11	3.4317	2.1730	3.9143	2.1678	1.0950	3.4382	4.5707	2.6445	5.0093	2.5093		4.3355
H12	3.4317	2.1730	2.1678	3.9143	3.4382	1.0950	4.5707	2.6445	2.5093	5.0093	4.3355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	120.031	C1	C3	H9	119.385
C1	C4	C5	120.031	C1	C4	H10	119.385
C2	C5	C4	120.031	C2	C5	H11	119.385
C2	C6	C3	120.031	C2	C6	H12	119.385
C3	C1	C4	119.938	C3	C1	F7	120.031
C3	C6	H12	120.584	C4	C1	F7	120.031
C4	C5	H11	120.584	C5	C2	C6	119.938
C5	C2	F8	120.031	C5	C4	H10	120.584
C6	C2	F8	120.031	C6	C3	H9	120.584

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

using model chemistry: PBE1PBE/STO-3G

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	0.089
2	C	0.089
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	F	-0.066
8	F	-0.066
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	259.333
(<r²>)^1/2	16.104

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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