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	hartrees
Energy at 0K	-428.495669
Energy at 298.15K	-428.500902
Nuclear repulsion energy	350.855967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3382	3058	5.48
2	A₁	3365	3043	15.81
3	A₁	1804	1632	36.54
4	A₁	1689	1527	219.60
5	A₁	1412	1277	142.19
6	A₁	1317	1192	3.53
7	A₁	1194	1079	0.62
8	A₁	1119	1012	9.03
9	A₁	835	755	40.93
10	A₁	626	567	5.46
11	A₁	310	281	0.50
12	A₂	1088	984	0.00
13	A₂	962	870	0.00
14	A₂	785	710	0.00
15	A₂	615	556	0.00
16	A₂	210	190	0.00
17	B₁	1058	957	8.89
18	B₁	851	770	105.91
19	B₁	514	465	2.75
20	B₁	329	297	0.06
21	B₂	3376	3053	13.18
22	B₂	3351	3030	1.62
23	B₂	1807	1634	8.61
24	B₂	1617	1463	17.17
25	B₂	1402	1268	7.97
26	B₂	1331	1204	49.04
27	B₂	1206	1090	19.90
28	B₂	922	833	20.85
29	B₂	596	539	5.27
30	B₂	477	431	0.33

Atom	y (Å)	z (Å)
C1	0.683	-0.531
C2	-0.683	-0.531
C3	-1.382	0.648
C4	-0.691	1.844
C5	0.691	1.844
C6	1.382	0.648
F7	1.331	-1.684
F8	-1.331	-1.684
H9	-2.454	0.614
H10	-1.233	2.769
H11	1.233	2.769
H12	2.454	0.614

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3668	2.3785	2.7438	2.3746	1.3706	1.3225	2.3209	3.3395	3.8162	3.3456	2.1083
C2	1.3668		1.3706	2.3746	2.7438	2.3785	2.3209	1.3225	2.1083	3.3456	3.8162	3.3395
C3	2.3785	1.3706		1.3809	2.3936	2.7647	3.5777	2.3329	1.0720	2.1263	3.3674	3.8363
C4	2.7438	2.3746	1.3809		1.3825	2.3936	4.0662	3.5853	2.1492	1.0724	2.1354	3.3770
C5	2.3746	2.7438	2.3936	1.3825		1.3809	3.5853	4.0662	3.3770	2.1354	1.0724	2.1492
C6	1.3706	2.3785	2.7647	2.3936	1.3809		2.3329	3.5777	3.8363	3.3674	2.1263	1.0720
F7	1.3225	2.3209	3.5777	4.0662	3.5853	2.3329		2.6614	4.4276	5.1386	4.4544	2.5578
F8	2.3209	1.3225	2.3329	3.5853	4.0662	3.5777	2.6614		2.5578	4.4544	5.1386	4.4276
H9	3.3395	2.1083	1.0720	2.1492	3.3770	3.8363	4.4276	2.5578		2.4770	4.2707	4.9077
H10	3.8162	3.3456	2.1263	1.0724	2.1354	3.3674	5.1386	4.4544	2.4770		2.4662	4.2707
H11	3.3456	3.8162	3.3674	2.1354	1.0724	2.1263	4.4544	5.1386	4.2707	2.4662		2.4770
H12	2.1083	3.3395	3.8363	3.3770	2.1492	1.0720	2.5578	4.4276	4.9077	4.2707	2.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.660	C1	C2	F8	119.305
C1	C6	C5	119.310	C1	C6	H12	118.826
C2	C1	C6	120.660	C2	C1	F7	119.305
C2	C3	C4	119.310	C2	C3	H9	118.826
C3	C2	F8	120.035	C3	C4	C5	120.029
C3	C4	H10	119.623	C4	C3	H9	121.864
C4	C5	C6	120.029	C4	C5	H11	120.348
C5	C4	H10	120.348	C5	C6	H12	121.864
C6	C1	F7	120.035	C6	C5	H11	119.623

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken
1	C	0.330
2	C	0.330
3	C	-0.296
4	C	-0.216
5	C	-0.216
6	C	-0.296
7	F	-0.298
8	F	-0.298
9	H	0.249
10	H	0.231
11	H	0.231
12	H	0.249

<r²>	226.263
(<r²>)^1/2	15.042

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)