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	hartrees
Energy at 0K	-430.566164
Energy at 298.15K	-430.570994
HF Energy	-430.101229
Nuclear repulsion energy	348.079324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3100	2.13
2	A₁	3217	3087	7.26
3	A₁	1656	1589	25.26
4	A₁	1552	1489	183.68
5	A₁	1362	1307	0.74
6	A₁	1306	1253	125.60
7	A₁	1180	1132	0.96
8	A₁	1050	1008	6.53
9	A₁	778	746	30.29
10	A₁	583	559	4.15
11	A₁	287	275	0.24
12	A₂	979	939	0.00
13	A₂	864	829	0.00
14	A₂	706	678	0.00
15	A₂	570	547	0.00
16	A₂	190	183	0.00
17	B₁	952	914	5.64
18	B₁	772	741	79.62
19	B₁	467	448	3.23
20	B₁	297	285	0.01
21	B₂	3226	3095	2.71
22	B₂	3206	3075	0.94
23	B₂	1653	1586	8.45
24	B₂	1497	1436	11.89
25	B₂	1295	1243	5.42
26	B₂	1231	1181	36.46
27	B₂	1127	1082	19.36
28	B₂	866	831	18.10
29	B₂	553	531	3.41
30	B₂	443	425	0.11

Atom	y (Å)	z (Å)
C1	0.694	-0.533
C2	-0.694	-0.533
C3	-1.395	0.658
C4	-0.695	1.860
C5	0.695	1.860
C6	1.395	0.658
F7	1.348	-1.704
F8	-1.348	-1.704
H9	-2.474	0.627
H10	-1.239	2.793
H11	1.239	2.793
H12	2.474	0.627

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3880	2.4053	2.7679	2.3939	1.3829	1.3407	2.3538	3.3740	3.8472	3.3707	2.1249
C2	1.3880		1.3829	2.3939	2.7679	2.4053	2.3538	1.3407	2.1249	3.3707	3.8472	3.3740
C3	2.4053	1.3829		1.3909	2.4115	2.7904	3.6203	2.3625	1.0795	2.1401	3.3904	3.8696
C4	2.7679	2.3939	1.3909		1.3907	2.4115	4.1084	3.6234	2.1650	1.0793	2.1473	3.4013
C5	2.3939	2.7679	2.4115	1.3907		1.3909	3.6234	4.1084	3.4013	2.1473	1.0793	2.1650
C6	1.3829	2.4053	2.7904	2.4115	1.3909		2.3625	3.6203	3.8696	3.3904	2.1401	1.0795
F7	1.3407	2.3538	3.6203	4.1084	3.6234	2.3625		2.6967	4.4769	5.1877	4.4978	2.5879
F8	2.3538	1.3407	2.3625	3.6234	4.1084	3.6203	2.6967		2.5879	4.4978	5.1877	4.4769
H9	3.3740	2.1249	1.0795	2.1650	3.4013	3.8696	4.4769	2.5879		2.4938	4.2990	4.9486
H10	3.8472	3.3707	2.1401	1.0793	2.1473	3.3904	5.1877	4.4978	2.4938		2.4780	4.2990
H11	3.3707	3.8472	3.3904	2.1473	1.0793	2.1401	4.4978	5.1877	4.2990	2.4780		2.4938
H12	2.1249	3.3740	3.8696	3.4013	2.1650	1.0795	2.5879	4.4769	4.9486	4.2990	2.4938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.468	C1	C2	F8	119.215
C1	C6	C5	119.322	C1	C6	H12	118.774
C2	C1	C6	120.468	C2	C1	F7	119.215
C2	C3	C4	119.322	C2	C3	H9	118.774
C3	C2	F8	120.317	C3	C4	C5	120.210
C3	C4	H10	119.546	C4	C3	H9	121.904
C4	C5	C6	120.210	C4	C5	H11	120.244
C5	C4	H10	120.244	C5	C6	H12	121.904
C6	C1	F7	120.317	C6	C5	H11	119.546

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B2PLYP/cc-pVTZ

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	0.234
2	C	0.234
3	C	-0.204
4	C	-0.126
5	C	-0.126
6	C	-0.204
7	F	-0.194
8	F	-0.194
9	H	0.151
10	H	0.138
11	H	0.138
12	H	0.151

<r²>	229.276
(<r²>)^1/2	15.142

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)