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	hartrees
Energy at 0K	-430.637908
Energy at 298.15K	-430.642744
Nuclear repulsion energy	349.189640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3096	2.19
2	A₁	3228	3081	7.50
3	A₁	1675	1599	29.55
4	A₁	1572	1501	208.11
5	A₁	1367	1305	1.02
6	A₁	1335	1274	92.09
7	A₁	1176	1122	0.77
8	A₁	1057	1010	5.11
9	A₁	791	755	25.85
10	A₁	581	555	2.69
11	A₁	283	270	0.25
12	A₂	977	933	0.00
13	A₂	875	836	0.00
14	A₂	717	685	0.00
15	A₂	575	549	0.00
16	A₂	193	184	0.00
17	B₁	947	904	5.60
18	B₁	778	743	65.48
19	B₁	472	451	1.96
20	B₁	304	290	0.00
21	B₂	3236	3090	3.50
22	B₂	3216	3071	0.69
23	B₂	1678	1602	7.85
24	B₂	1502	1434	13.60
25	B₂	1297	1238	16.97
26	B₂	1245	1189	22.98
27	B₂	1129	1078	16.80
28	B₂	865	826	13.99
29	B₂	557	532	2.79
30	B₂	443	423	0.18

Atom	y (Å)	z (Å)
C1	0.692	-0.536
C2	-0.692	-0.536
C3	-1.390	0.655
C4	-0.694	1.855
C5	0.694	1.855
C6	1.390	0.655
F7	1.341	-1.695
F8	-1.341	-1.695
H9	-2.472	0.622
H10	-1.241	2.790
H11	1.241	2.790
H12	2.472	0.622

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3840	2.3988	2.7634	2.3906	1.3806	1.3285	2.3402	3.3695	3.8462	3.3704	2.1238
C2	1.3840		1.3806	2.3906	2.7634	2.3988	2.3402	1.3285	2.1238	3.3704	3.8462	3.3695
C3	2.3988	1.3806		1.3868	2.4049	2.7804	3.6032	2.3508	1.0825	2.1396	3.3876	3.8625
C4	2.7634	2.3906	1.3868		1.3884	2.4049	4.0918	3.6082	2.1632	1.0828	2.1488	3.3977
C5	2.3906	2.7634	2.4049	1.3884		1.3868	3.6082	4.0918	3.3977	2.1488	1.0828	2.1632
C6	1.3806	2.3988	2.7804	2.4049	1.3868		2.3508	3.6032	3.8625	3.3876	2.1396	1.0825
F7	1.3285	2.3402	3.6032	4.0918	3.6082	2.3508		2.6817	4.4621	5.1745	4.4858	2.5789
F8	2.3402	1.3285	2.3508	3.6082	4.0918	3.6032	2.6817		2.5789	4.4858	5.1745	4.4621
H9	3.3695	2.1238	1.0825	2.1632	3.3977	3.8625	4.4621	2.5789		2.4927	4.2989	4.9443
H10	3.8462	3.3704	2.1396	1.0828	2.1488	3.3876	5.1745	4.4858	2.4927		2.4810	4.2989
H11	3.3704	3.8462	3.3876	2.1488	1.0828	2.1396	4.4858	5.1745	4.2989	2.4810		2.4927
H12	2.1238	3.3695	3.8625	3.3977	2.1632	1.0825	2.5789	4.4621	4.9443	4.2989	2.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.377	C1	C2	F8	119.236
C1	C6	C5	119.499	C1	C6	H12	118.643
C2	C1	C6	120.377	C2	C1	F7	119.236
C2	C3	C4	119.499	C2	C3	H9	118.643
C3	C2	F8	120.386	C3	C4	C5	120.124
C3	C4	H10	119.575	C4	C3	H9	121.858
C4	C5	C6	120.124	C4	C5	H11	120.301
C5	C4	H10	120.301	C5	C6	H12	121.858
C6	C1	F7	120.386	C6	C5	H11	119.575

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.197
2	C	0.197
3	C	-0.270
4	C	-0.137
5	C	-0.137
6	C	-0.270
7	F	-0.083
8	F	-0.083
9	H	0.153
10	H	0.141
11	H	0.141
12	H	0.153

<r²>	227.076
(<r²>)^1/2	15.069

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)