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	hartrees
Energy at 0K	-428.209743
Energy at 298.15K	-428.214715
Nuclear repulsion energy	345.739873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3125	0.27
2	A₁	3233	3107	6.30
3	A₁	1643	1579	19.79
4	A₁	1576	1515	136.77
5	A₁	1355	1302	3.13
6	A₁	1341	1289	50.34
7	A₁	1222	1175	0.23
8	A₁	1064	1023	6.05
9	A₁	784	753	19.73
10	A₁	602	579	3.32
11	A₁	278	267	0.40
12	A₂	1042	1001	0.00
13	A₂	919	883	0.00
14	A₂	782	752	0.00
15	A₂	593	570	0.00
16	A₂	196	188	0.00
17	B₁	1007	968	15.57
18	B₁	799	768	113.00
19	B₁	498	479	4.88
20	B₁	315	303	0.01
21	B₂	3245	3119	0.97
22	B₂	3219	3094	1.03
23	B₂	1661	1596	3.71
24	B₂	1512	1453	12.14
25	B₂	1326	1274	5.36
26	B₂	1268	1219	17.50
27	B₂	1149	1104	17.17
28	B₂	892	857	12.26
29	B₂	552	531	2.18
30	B₂	443	426	0.39

Atom	y (Å)	z (Å)
C1	0.696	-0.535
C2	-0.696	-0.535
C3	-1.388	0.666
C4	-0.697	1.874
C5	0.697	1.874
C6	1.388	0.666
F7	1.365	-1.720
F8	-1.365	-1.720
H9	-2.469	0.636
H10	-1.244	2.809
H11	1.244	2.809
H12	2.469	0.636

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3920	2.4050	2.7826	2.4091	1.3860	1.3607	2.3776	3.3744	3.8662	3.3887	2.1244
C2	1.3920		1.3860	2.4091	2.7826	2.4050	2.3776	1.3607	2.1244	3.3887	3.8662	3.3744
C3	2.4050	1.3860		1.3916	2.4089	2.7750	3.6429	2.3859	1.0818	2.1478	3.3938	3.8565
C4	2.7826	2.4091	1.3916		1.3932	2.4089	4.1433	3.6555	2.1622	1.0836	2.1542	3.3992
C5	2.4091	2.7826	2.4089	1.3932		1.3916	3.6555	4.1433	3.3992	2.1542	1.0836	2.1622
C6	1.3860	2.4050	2.7750	2.4089	1.3916		2.3859	3.6429	3.8565	3.3938	2.1478	1.0818
F7	1.3607	2.3776	3.6429	4.1433	3.6555	2.3859		2.7309	4.4999	5.2268	4.5304	2.6009
F8	2.3776	1.3607	2.3859	3.6555	4.1433	3.6429	2.7309		2.6009	4.5304	5.2268	4.4999
H9	3.3744	2.1244	1.0818	2.1622	3.3992	3.8565	4.4999	2.6009		2.4949	4.3024	4.9378
H10	3.8662	3.3887	2.1478	1.0836	2.1542	3.3938	5.2268	4.5304	2.4949		2.4882	4.3024
H11	3.3887	3.8662	3.3938	2.1542	1.0836	2.1478	4.5304	5.2268	4.3024	2.4882		2.4949
H12	2.1244	3.3744	3.8565	3.3992	2.1622	1.0818	2.6009	4.4999	4.9378	4.3024	2.4949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.929	C1	C2	F8	119.469
C1	C6	C5	120.302	C1	C6	H12	118.307
C2	C1	C6	119.929	C2	C1	F7	119.469
C2	C3	C4	120.302	C2	C3	H9	118.307
C3	C2	F8	120.602	C3	C4	C5	119.769
C3	C4	H10	119.881	C4	C3	H9	121.392
C4	C5	C6	119.769	C4	C5	H11	120.350
C5	C4	H10	120.350	C5	C6	H12	121.392
C6	C1	F7	120.602	C6	C5	H11	119.881

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3PW91/3-21G

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	0.270
2	C	0.270
3	C	-0.251
4	C	-0.219
5	C	-0.219
6	C	-0.251
7	F	-0.283
8	F	-0.283
9	H	0.252
10	H	0.231
11	H	0.231
12	H	0.252

<r²>	231.661
(<r²>)^1/2	15.220

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)