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	hartrees
Energy at 0K	-430.822854
Energy at 298.15K	-430.827616
Nuclear repulsion energy	347.242244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3099	3.87
2	A₁	3192	3084	13.48
3	A₁	1651	1596	19.87
4	A₁	1548	1495	182.74
5	A₁	1338	1293	0.19
6	A₁	1296	1252	132.76
7	A₁	1180	1140	1.04
8	A₁	1049	1013	7.25
9	A₁	775	749	34.96
10	A₁	583	564	4.95
11	A₁	285	275	0.29
12	A₂	961	929	0.00
13	A₂	854	825	0.00
14	A₂	699	676	0.00
15	A₂	565	546	0.00
16	A₂	189	183	0.00
17	B₁	935	903	7.35
18	B₁	763	737	90.48
19	B₁	466	451	3.14
20	B₁	297	287	0.01
21	B₂	3201	3093	8.92
22	B₂	3180	3073	1.44
23	B₂	1651	1595	6.72
24	B₂	1495	1445	11.58
25	B₂	1291	1248	3.82
26	B₂	1224	1183	37.80
27	B₂	1124	1086	23.67
28	B₂	860	831	19.99
29	B₂	551	532	3.76
30	B₂	442	427	0.14

Atom	y (Å)	z (Å)
C1	0.694	-0.535
C2	-0.694	-0.535
C3	-1.394	0.660
C4	-0.697	1.864
C5	0.697	1.864
C6	1.394	0.660
F7	1.352	-1.707
F8	-1.352	-1.707
H9	-2.478	0.628
H10	-1.244	2.800
H11	1.244	2.800
H12	2.478	0.628

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3887	2.4065	2.7733	2.3992	1.3854	1.3440	2.3585	3.3785	3.8574	3.3802	2.1292
C2	1.3887		1.3854	2.3992	2.7733	2.4065	2.3585	1.3440	2.1292	3.3802	3.8574	3.3785
C3	2.4065	1.3854		1.3913	2.4125	2.7885	3.6261	2.3679	1.0838	2.1450	3.3965	3.8719
C4	2.7733	2.3992	1.3913		1.3931	2.4125	4.1172	3.6309	2.1677	1.0841	2.1541	3.4062
C5	2.3992	2.7733	2.4125	1.3931		1.3913	3.6309	4.1172	3.4062	2.1541	1.0841	2.1677
C6	1.3854	2.4065	2.7885	2.4125	1.3913		2.3679	3.6261	3.8719	3.3965	2.1450	1.0838
F7	1.3440	2.3585	3.6261	4.1172	3.6309	2.3679		2.7047	4.4857	5.2013	4.5085	2.5923
F8	2.3585	1.3440	2.3679	3.6309	4.1172	3.6261	2.7047		2.5923	4.5085	5.2013	4.4857
H9	3.3785	2.1292	1.0838	2.1677	3.4062	3.8719	4.4857	2.5923		2.4979	4.3085	4.9550
H10	3.8574	3.3802	2.1450	1.0841	2.1541	3.3965	5.2013	4.5085	2.4979		2.4870	4.3085
H11	3.3802	3.8574	3.3965	2.1541	1.0841	2.1450	4.5085	5.2013	4.3085	2.4870		2.4979
H12	2.1292	3.3785	3.8719	3.4062	2.1677	1.0838	2.5923	4.4857	4.9550	4.3085	2.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.346	C1	C2	F8	119.313
C1	C6	C5	119.557	C1	C6	H12	118.648
C2	C1	C6	120.346	C2	C1	F7	119.313
C2	C3	C4	119.557	C2	C3	H9	118.648
C3	C2	F8	120.341	C3	C4	C5	120.097
C3	C4	H10	119.603	C4	C3	H9	121.795
C4	C5	C6	120.097	C4	C5	H11	120.300
C5	C4	H10	120.300	C5	C6	H12	121.795
C6	C1	F7	120.341	C6	C5	H11	119.603

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/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	0.248
2	C	0.248
3	C	-0.262
4	C	-0.191
5	C	-0.191
6	C	-0.262
7	F	-0.220
8	F	-0.220
9	H	0.219
10	H	0.205
11	H	0.205
12	H	0.219

<r²>	230.137
(<r²>)^1/2	15.170

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)