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	hartrees
Energy at 0K	-430.769464
Energy at 298.15K	-430.774232
Nuclear repulsion energy	345.951332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3119	1.47
2	A₁	3201	3106	7.78
3	A₁	1651	1602	24.88
4	A₁	1529	1484	184.00
5	A₁	1352	1312	0.33
6	A₁	1281	1244	134.88
7	A₁	1166	1132	1.49
8	A₁	1043	1012	7.08
9	A₁	769	747	36.93
10	A₁	577	560	5.50
11	A₁	285	276	0.22
12	A₂	979	950	0.00
13	A₂	859	834	0.00
14	A₂	718	697	0.00
15	A₂	564	547	0.00
16	A₂	188	182	0.00
17	B₁	942	914	5.34
18	B₁	759	736	81.20
19	B₁	460	447	3.67
20	B₁	290	282	0.00
21	B₂	3209	3114	2.39
22	B₂	3190	3095	1.10
23	B₂	1640	1592	9.16
24	B₂	1475	1431	11.15
25	B₂	1271	1233	1.66
26	B₂	1195	1159	37.03
27	B₂	1109	1076	30.27
28	B₂	846	821	16.87
29	B₂	544	528	3.95
30	B₂	437	424	0.05

Atom	y (Å)	z (Å)
C1	0.697	-0.536
C2	-0.697	-0.536
C3	-1.401	0.662
C4	-0.699	1.870
C5	0.699	1.870
C6	1.401	0.662
F7	1.357	-1.713
F8	-1.357	-1.713
H9	-2.490	0.632
H10	-1.249	2.810
H11	1.249	2.810
H12	2.490	0.632

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3931	2.4161	2.7815	2.4059	1.3905	1.3495	2.3670	3.3940	3.8709	3.3919	2.1403
C2	1.3931		1.3905	2.4059	2.7815	2.4161	2.3670	1.3495	2.1403	3.3919	3.8709	3.3940
C3	2.4161	1.3905		1.3964	2.4229	2.8026	3.6403	2.3757	1.0893	2.1534	3.4112	3.8916
C4	2.7815	2.4059	1.3964		1.3989	2.4229	4.1310	3.6425	2.1770	1.0893	2.1634	3.4215
C5	2.4059	2.7815	2.4229	1.3989		1.3964	3.6425	4.1310	3.4215	2.1634	1.0893	2.1770
C6	1.3905	2.4161	2.8026	2.4229	1.3964		2.3757	3.6403	3.8916	3.4112	2.1534	1.0893
F7	1.3495	2.3670	3.6403	4.1310	3.6425	2.3757		2.7146	4.5055	5.2203	4.5246	2.6039
F8	2.3670	1.3495	2.3757	3.6425	4.1310	3.6403	2.7146		2.6039	4.5246	5.2203	4.5055
H9	3.3940	2.1403	1.0893	2.1770	3.4215	3.8916	4.5055	2.6039		2.5077	4.3274	4.9804
H10	3.8709	3.3919	2.1534	1.0893	2.1634	3.4112	5.2203	4.5246	2.5077		2.4973	4.3274
H11	3.3919	3.8709	3.4112	2.1634	1.0893	2.1534	4.5246	5.2203	4.3274	2.4973		2.5077
H12	2.1403	3.3940	3.8916	3.4215	2.1770	1.0893	2.6039	4.5055	4.9804	4.3274	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.455	C1	C2	F8	119.316
C1	C6	C5	119.373	C1	C6	H12	118.835
C2	C1	C6	120.455	C2	C1	F7	119.316
C2	C3	C4	119.373	C2	C3	H9	118.835
C3	C2	F8	120.229	C3	C4	C5	120.172
C3	C4	H10	119.553	C4	C3	H9	121.792
C4	C5	C6	120.172	C4	C5	H11	120.275
C5	C4	H10	120.275	C5	C6	H12	121.792
C6	C1	F7	120.229	C6	C5	H11	119.553

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.354
2	C	0.354
3	C	0.882
4	C	0.747
5	C	0.747
6	C	0.882
7	F	-0.579
8	F	-0.579
9	H	-0.696
10	H	-0.708
11	H	-0.708
12	H	-0.696

<r²>	232.041
(<r²>)^1/2	15.233

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)