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	hartrees
Energy at 0K	-430.911515
Energy at 298.15K	-430.916333
Nuclear repulsion energy	348.082711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3104	1.95
2	A₁	3191	3091	7.95
3	A₁	1646	1595	22.17
4	A₁	1543	1495	179.28
5	A₁	1331	1289	0.12
6	A₁	1294	1254	144.16
7	A₁	1178	1141	1.23
8	A₁	1049	1016	6.87
9	A₁	776	752	32.84
10	A₁	584	566	4.95
11	A₁	289	280	0.22
12	A₂	983	953	0.00
13	A₂	866	839	0.00
14	A₂	718	695	0.00
15	A₂	570	552	0.00
16	A₂	189	184	0.00
17	B₁	954	925	5.22
18	B₁	769	745	76.82
19	B₁	466	452	3.38
20	B₁	294	285	0.01
21	B₂	3199	3099	3.02
22	B₂	3180	3081	1.01
23	B₂	1642	1591	8.52
24	B₂	1494	1447	11.36
25	B₂	1292	1252	3.71
26	B₂	1221	1183	39.98
27	B₂	1126	1090	20.91
28	B₂	864	837	19.46
29	B₂	553	536	3.78
30	B₂	444	430	0.06

Atom	y (Å)	z (Å)
C1	0.693	-0.533
C2	-0.693	-0.533
C3	-1.392	0.659
C4	-0.695	1.858
C5	0.695	1.858
C6	1.392	0.659
F7	1.351	-1.702
F8	-1.351	-1.702
H9	-2.472	0.628
H10	-1.239	2.791
H11	1.239	2.791
H12	2.472	0.628

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3856	2.4015	2.7647	2.3913	1.3819	1.3414	2.3542	3.3711	3.8450	3.3690	2.1247
C2	1.3856		1.3819	2.3913	2.7647	2.4015	2.3542	1.3414	2.1247	3.3690	3.8450	3.3711
C3	2.4015	1.3819		1.3872	2.4067	2.7839	3.6189	2.3615	1.0803	2.1379	3.3867	3.8639
C4	2.7647	2.3913	1.3872		1.3895	2.4067	4.1060	3.6202	2.1610	1.0803	2.1472	3.3969
C5	2.3913	2.7647	2.4067	1.3895		1.3872	3.6202	4.1060	3.3969	2.1472	1.0803	2.1610
C6	1.3819	2.4015	2.7839	2.4067	1.3872		2.3615	3.6189	3.8639	3.3867	2.1379	1.0803
F7	1.3414	2.3542	3.6189	4.1060	3.6202	2.3615		2.7011	4.4770	5.1863	4.4949	2.5864
F8	2.3542	1.3414	2.3615	3.6202	4.1060	3.6189	2.7011		2.5864	4.4949	5.1863	4.4770
H9	3.3711	2.1247	1.0803	2.1610	3.3969	3.8639	4.4770	2.5864		2.4894	4.2952	4.9437
H10	3.8450	3.3690	2.1379	1.0803	2.1472	3.3867	5.1863	4.4949	2.4894		2.4783	4.2952
H11	3.3690	3.8450	3.3867	2.1472	1.0803	2.1379	4.4949	5.1863	4.2952	2.4783		2.4894
H12	2.1247	3.3711	3.8639	3.3969	2.1610	1.0803	2.5864	4.4770	4.9437	4.2952	2.4894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.392	C1	C2	F8	119.364
C1	C6	C5	119.436	C1	C6	H12	118.782
C2	C1	C6	120.392	C2	C1	F7	119.364
C2	C3	C4	119.436	C2	C3	H9	118.782
C3	C2	F8	120.244	C3	C4	C5	120.173
C3	C4	H10	119.569	C4	C3	H9	121.783
C4	C5	C6	120.173	C4	C5	H11	120.258
C5	C4	H10	120.258	C5	C6	H12	121.783
C6	C1	F7	120.244	C6	C5	H11	119.569

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/cc-pVQZ

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	0.297
2	C	0.297
3	C	-0.218
4	C	-0.109
5	C	-0.109
6	C	-0.218
7	F	-0.245
8	F	-0.245
9	H	0.147
10	H	0.127
11	H	0.127
12	H	0.147

<r²>	229.357
(<r²>)^1/2	15.145

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)