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	hartrees
Energy at 0K	-428.209743
Energy at 298.15K	-428.214697
Nuclear repulsion energy	345.739873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3119	0.27
2	A₁	3233	3102	6.30
3	A₁	1643	1577	19.79
4	A₁	1576	1512	136.77
5	A₁	1355	1300	3.13
6	A₁	1341	1287	50.34
7	A₁	1222	1173	0.23
8	A₁	1064	1021	6.05
9	A₁	784	752	19.73
10	A₁	602	578	3.32
11	A₁	278	267	0.40
12	A₂	1042	999	0.00
13	A₂	919	882	0.00
14	A₂	782	750	0.00
15	A₂	593	569	0.00
16	A₂	196	188	0.00
17	B₁	1007	966	15.57
18	B₁	799	767	113.00
19	B₁	498	478	4.88
20	B₁	315	302	0.01
21	B₂	3245	3113	0.97
22	B₂	3219	3089	1.03
23	B₂	1661	1593	3.71
24	B₂	1512	1451	12.14
25	B₂	1326	1272	5.36
26	B₂	1268	1216	17.50
27	B₂	1149	1102	17.17
28	B₂	892	855	12.26
29	B₂	552	530	2.18
30	B₂	443	425	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)