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	hartrees
Energy at 0K	-428.450272
Energy at 298.15K	-428.455480
Nuclear repulsion energy	349.677361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3375	3073	2.17
2	A₁	3359	3059	9.50
3	A₁	1802	1641	39.03
4	A₁	1669	1520	215.83
5	A₁	1396	1271	139.05
6	A₁	1311	1194	2.99
7	A₁	1200	1093	0.02
8	A₁	1113	1014	8.13
9	A₁	829	755	39.89
10	A₁	621	565	5.91
11	A₁	311	283	0.40
12	A₂	1073	977	0.00
13	A₂	953	867	0.00
14	A₂	767	699	0.00
15	A₂	606	552	0.00
16	A₂	209	190	0.00
17	B₁	1049	955	6.91
18	B₁	840	765	97.21
19	B₁	504	459	4.15
20	B₁	321	293	0.00
21	B₂	3370	3068	4.91
22	B₂	3345	3046	1.19
23	B₂	1794	1634	10.68
24	B₂	1598	1455	16.55
25	B₂	1380	1257	4.92
26	B₂	1305	1188	47.43
27	B₂	1193	1086	22.09
28	B₂	910	829	17.68
29	B₂	589	537	5.39
30	B₂	472	430	0.14

Atom	y (Å)	z (Å)
C1	0.685	-0.531
C2	-0.685	-0.531
C3	-1.388	0.651
C4	-0.694	1.849
C5	0.694	1.849
C6	1.388	0.651
F7	1.334	-1.690
F8	-1.334	-1.690
H9	-2.465	0.617
H10	-1.238	2.779
H11	1.238	2.779
H12	2.465	0.617

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3703	2.3863	2.7506	2.3800	1.3749	1.3288	2.3286	3.3528	3.8283	3.3561	2.1180
C2	1.3703		1.3749	2.3800	2.7506	2.3863	2.3286	1.3288	2.1180	3.3561	3.8283	3.3528
C3	2.3863	1.3749		1.3849	2.4018	2.7759	3.5905	2.3417	1.0776	2.1338	3.3802	3.8531
C4	2.7506	2.3800	1.3849		1.3872	2.4018	4.0792	3.5969	2.1576	1.0778	2.1438	3.3903
C5	2.3800	2.7506	2.4018	1.3872		1.3849	3.5969	4.0792	3.3903	2.1438	1.0778	2.1576
C6	1.3749	2.3863	2.7759	2.4018	1.3849		2.3417	3.5905	3.8531	3.3802	2.1338	1.0776
F7	1.3288	2.3286	3.5905	4.0792	3.5969	2.3417		2.6687	4.4451	5.1569	4.4707	2.5696
F8	2.3286	1.3288	2.3417	3.5969	4.0792	3.5905	2.6687		2.5696	4.4707	5.1569	4.4451
H9	3.3528	2.1180	1.0776	2.1576	3.3903	3.8531	4.4451	2.5696		2.4861	4.2879	4.9300
H10	3.8283	3.3561	2.1338	1.0778	2.1438	3.3802	5.1569	4.4707	2.4861		2.4758	4.2879
H11	3.3561	3.8283	3.3802	2.1438	1.0778	2.1338	4.4707	5.1569	4.2879	2.4758		2.4861
H12	2.1180	3.3528	3.8531	3.3903	2.1576	1.0776	2.5696	4.4451	4.9300	4.2879	2.4861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.740	C1	C2	F8	119.246
C1	C6	C5	119.170	C1	C6	H12	118.950
C2	C1	C6	120.740	C2	C1	F7	119.246
C2	C3	C4	119.170	C2	C3	H9	118.950
C3	C2	F8	120.013	C3	C4	C5	120.089
C3	C4	H10	119.579	C4	C3	H9	121.879
C4	C5	C6	120.089	C4	C5	H11	120.331
C5	C4	H10	120.331	C5	C6	H12	121.879
C6	C1	F7	120.013	C6	C5	H11	119.579

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/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	0.739
2	C	0.739
3	C	0.348
4	C	0.523
5	C	0.523
6	C	0.348
7	F	-0.782
8	F	-0.782
9	H	-0.410
10	H	-0.419
11	H	-0.419
12	H	-0.410

<r²>	227.790
(<r²>)^1/2	15.093

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)