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	hartrees
Energy at 0K	-84.577844
Energy at 298.15K	-84.582488
Nuclear repulsion energy	174.827511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3122	3.77
2	A₁	3183	3102	17.14
3	A₁	1631	1590	13.01
4	A₁	1515	1476	128.29
5	A₁	1341	1306	0.04
6	A₁	1255	1223	93.64
7	A₁	1185	1155	1.84
8	A₁	1030	1004	9.17
9	A₁	740	721	32.79
10	A₁	569	554	6.57
11	A₁	268	261	0.58
12	A₂	985	960	0.00
13	A₂	865	843	0.00
14	A₂	636	620	0.00
15	A₂	542	528	0.00
16	A₂	183	178	0.00
17	B₁	961	937	4.49
18	B₁	786	766	105.93
19	B₁	453	441	3.10
20	B₁	280	273	0.08
21	B₂	3198	3116	8.44
22	B₂	3166	3086	2.99
23	B₂	1620	1579	4.67
24	B₂	1467	1430	11.28
25	B₂	1282	1249	0.19
26	B₂	1182	1152	20.22
27	B₂	1104	1076	32.74
28	B₂	839	818	18.85
29	B₂	527	514	4.00
30	B₂	420	410	0.40

Atom	y (Å)	z (Å)
C1	0.706	-0.538
C2	-0.706	-0.538
C3	-1.418	0.677
C4	-0.708	1.899
C5	0.708	1.899
C6	1.418	0.677
F7	1.389	-1.745
F8	-1.389	-1.745
H9	-2.504	0.646
H10	-1.256	2.837
H11	1.256	2.837
H12	2.504	0.646

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4126	2.4473	2.8175	2.4368	1.4080	1.3868	2.4183	3.4220	3.9044	3.4199	2.1529
C2	1.4126		1.4080	2.4368	2.8175	2.4473	2.4183	1.3868	2.1529	3.4199	3.9044	3.4220
C3	2.4473	1.4080		1.4133	2.4524	2.8364	3.7076	2.4220	1.0865	2.1667	3.4380	3.9226
C4	2.8175	2.4368	1.4133		1.4162	2.4524	4.2043	3.7069	2.1898	1.0869	2.1769	3.4480
C5	2.4368	2.8175	2.4524	1.4162		1.4133	3.7069	4.2043	3.4480	2.1769	1.0869	2.1898
C6	1.4080	2.4473	2.8364	2.4524	1.4133		2.4220	3.7076	3.9226	3.4380	2.1667	1.0865
F7	1.3868	2.4183	3.7076	4.2043	3.7069	2.4220		2.7784	4.5692	5.2911	4.5844	2.6384
F8	2.4183	1.3868	2.4220	3.7069	4.2043	3.7076	2.7784		2.6384	4.5844	5.2911	4.5692
H9	3.4220	2.1529	1.0865	2.1898	3.4480	3.9226	4.5692	2.6384		2.5218	4.3522	5.0086
H10	3.9044	3.4199	2.1667	1.0869	2.1769	3.4380	5.2911	4.5844	2.5218		2.5121	4.3522
H11	3.4199	3.9044	3.4380	2.1769	1.0869	2.1667	4.5844	5.2911	4.3522	2.5121		2.5218
H12	2.1529	3.4220	3.9226	3.4480	2.1898	1.0865	2.6384	4.5692	5.0086	4.3522	2.5218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.372	C1	C2	F8	119.500
C1	C6	C5	119.467	C1	C6	H12	118.760
C2	C1	C6	120.372	C2	C1	F7	119.500
C2	C3	C4	119.467	C2	C3	H9	118.760
C3	C2	F8	120.128	C3	C4	C5	120.160
C3	C4	H10	119.565	C4	C3	H9	121.772
C4	C5	C6	120.160	C4	C5	H11	120.274
C5	C4	H10	120.274	C5	C6	H12	121.772
C6	C1	F7	120.128	C6	C5	H11	119.565

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/CEP-121G

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	0.119
2	C	0.119
3	C	-0.186
4	C	-0.111
5	C	-0.111
6	C	-0.186
7	F	-0.180
8	F	-0.180
9	H	0.189
10	H	0.168
11	H	0.168
12	H	0.189

<r²>	189.506
(<r²>)^1/2	13.766

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)