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	hartrees
Energy at 0K	-430.250487
Energy at 298.15K	-430.255245
HF Energy	-430.250487
Nuclear repulsion energy	348.013990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3093	1.57
2	A₁	3240	3079	9.47
3	A₁	1693	1609	28.03
4	A₁	1585	1506	200.74
5	A₁	1388	1319	1.43
6	A₁	1339	1272	97.35
7	A₁	1186	1127	0.65
8	A₁	1064	1012	5.92
9	A₁	794	755	28.51
10	A₁	583	554	3.07
11	A₁	280	266	0.25
12	A₂	977	928	0.00
13	A₂	857	815	0.00
14	A₂	684	650	0.00
15	A₂	565	537	0.00
16	A₂	192	183	0.00
17	B₁	941	895	6.18
18	B₁	770	731	79.68
19	B₁	466	443	1.74
20	B₁	300	285	0.00
21	B₂	3250	3088	3.72
22	B₂	3228	3067	1.14
23	B₂	1696	1612	8.20
24	B₂	1517	1442	12.89
25	B₂	1309	1244	13.47
26	B₂	1256	1194	28.89
27	B₂	1137	1081	18.05
28	B₂	866	823	14.27
29	B₂	555	528	2.96
30	B₂	443	421	0.19

Atom	y (Å)	z (Å)
C1	0.696	-0.536
C2	-0.696	-0.536
C3	-1.397	0.658
C4	-0.696	1.863
C5	0.696	1.863
C6	1.397	0.658
F7	1.342	-1.704
F8	-1.342	-1.704
H9	-2.482	0.626
H10	-1.243	2.800
H11	1.243	2.800
H12	2.482	0.626

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3918	2.4098	2.7729	2.3983	1.3848	1.3355	2.3493	3.3837	3.8586	3.3807	2.1308
C2	1.3918		1.3848	2.3983	2.7729	2.4098	2.3493	1.3355	2.1308	3.3807	3.8586	3.3837
C3	2.4098	1.3848		1.3935	2.4150	2.7945	3.6176	2.3634	1.0854	2.1476	3.3999	3.8796
C4	2.7729	2.3983	1.3935		1.3921	2.4150	4.1082	3.6250	2.1725	1.0857	2.1540	3.4104
C5	2.3983	2.7729	2.4150	1.3921		1.3935	3.6250	4.1082	3.4104	2.1540	1.0857	2.1725
C6	1.3848	2.4098	2.7945	2.4150	1.3935		2.3634	3.6176	3.8796	3.3999	2.1476	1.0854
F7	1.3355	2.3493	3.6176	4.1082	3.6250	2.3634		2.6843	4.4784	5.1939	4.5059	2.5942
F8	2.3493	1.3355	2.3634	3.6250	4.1082	3.6176	2.6843		2.5942	4.5059	5.1939	4.4784
H9	3.3837	2.1308	1.0854	2.1725	3.4104	3.8796	4.4784	2.5942		2.5028	4.3135	4.9644
H10	3.8586	3.3807	2.1476	1.0857	2.1540	3.3999	5.1939	4.5059	2.5028		2.4861	4.3135
H11	3.3807	3.8586	3.3999	2.1540	1.0857	2.1476	4.5059	5.1939	4.3135	2.4861		2.5028
H12	2.1308	3.3837	3.8796	3.4104	2.1725	1.0854	2.5942	4.4784	4.9644	4.3135	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.429	C1	C2	F8	118.942
C1	C6	C5	119.357	C1	C6	H12	118.712
C2	C1	C6	120.429	C2	C1	F7	118.942
C2	C3	C4	119.357	C2	C3	H9	118.712
C3	C2	F8	120.629	C3	C4	C5	120.213
C3	C4	H10	119.532	C4	C3	H9	121.931
C4	C5	C6	120.213	C4	C5	H11	120.255
C5	C4	H10	120.255	C5	C6	H12	121.931
C6	C1	F7	120.629	C6	C5	H11	119.532

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBE1PBE/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	0.321
2	C	0.321
3	C	-0.244
4	C	-0.171
5	C	-0.171
6	C	-0.244
7	F	-0.283
8	F	-0.283
9	H	0.196
10	H	0.182
11	H	0.182
12	H	0.196

<r²>	228.488
(<r²>)^1/2	15.116

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)