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	hartrees
Energy at 0K	-428.558769
Energy at 298.15K	-428.564037
Nuclear repulsion energy	351.534574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	3059	2.73
2	A₁	3344	3044	9.71
3	A₁	1792	1632	44.21
4	A₁	1680	1530	216.40
5	A₁	1412	1285	151.00
6	A₁	1309	1191	2.80
7	A₁	1183	1077	0.30
8	A₁	1116	1016	8.46
9	A₁	835	760	34.66
10	A₁	626	570	5.37
11	A₁	313	285	0.37
12	A₂	1103	1004	0.00
13	A₂	972	885	0.00
14	A₂	794	723	0.00
15	A₂	609	554	0.00
16	A₂	209	190	0.00
17	B₁	1067	972	6.37
18	B₁	852	775	95.65
19	B₁	512	466	4.14
20	B₁	325	296	0.00
21	B₂	3354	3054	6.05
22	B₂	3330	3032	1.03
23	B₂	1792	1631	12.35
24	B₂	1611	1467	17.18
25	B₂	1403	1277	9.39
26	B₂	1331	1212	47.03
27	B₂	1205	1097	16.53
28	B₂	925	842	18.62
29	B₂	598	544	5.18
30	B₂	479	436	0.11

Atom	y (Å)	z (Å)
C1	0.683	-0.530
C2	-0.683	-0.530
C3	-1.381	0.648
C4	-0.690	1.839
C5	0.690	1.839
C6	1.381	0.648
F7	1.329	-1.680
F8	-1.329	-1.680
H9	-2.451	0.615
H10	-1.230	2.764
H11	1.230	2.764
H12	2.451	0.615

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3658	2.3762	2.7380	2.3690	1.3689	1.3191	2.3174	3.3369	3.8090	3.3388	2.1068
C2	1.3658		1.3689	2.3690	2.7380	2.3762	2.3174	1.3191	2.1068	3.3388	3.8090	3.3369
C3	2.3762	1.3689		1.3775	2.3893	2.7621	3.5723	2.3281	1.0708	2.1215	3.3611	3.8325
C4	2.7380	2.3690	1.3775		1.3798	2.3893	4.0571	3.5766	2.1448	1.0709	2.1312	3.3712
C5	2.3690	2.7380	2.3893	1.3798		1.3775	3.5766	4.0571	3.3712	2.1312	1.0709	2.1448
C6	1.3689	2.3762	2.7621	2.3893	1.3775		2.3281	3.5723	3.8325	3.3611	2.1215	1.0708
F7	1.3191	2.3174	3.5723	4.0571	3.5766	2.3281		2.6579	4.4225	5.1279	4.4448	2.5550
F8	2.3174	1.3191	2.3281	3.5766	4.0571	3.5723	2.6579		2.5550	4.4448	5.1279	4.4225
H9	3.3369	2.1068	1.0708	2.1448	3.3712	3.8325	4.4225	2.5550		2.4711	4.2626	4.9027
H10	3.8090	3.3388	2.1215	1.0709	2.1312	3.3611	5.1279	4.4448	2.4711		2.4606	4.2626
H11	3.3388	3.8090	3.3611	2.1312	1.0709	2.1215	4.4448	5.1279	4.2626	2.4606		2.4711
H12	2.1068	3.3369	3.8325	3.3712	2.1448	1.0708	2.5550	4.4225	4.9027	4.2626	2.4711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.664	C1	C2	F8	119.324
C1	C6	C5	119.221	C1	C6	H12	118.936
C2	C1	C6	120.664	C2	C1	F7	119.324
C2	C3	C4	119.221	C2	C3	H9	118.936
C3	C2	F8	120.012	C3	C4	C5	120.116
C3	C4	H10	119.580	C4	C3	H9	121.843
C4	C5	C6	120.116	C4	C5	H11	120.304
C5	C4	H10	120.304	C5	C6	H12	121.843
C6	C1	F7	120.012	C6	C5	H11	119.580

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/aug-cc-pVTZ

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	0.668
2	C	0.668
3	C	-0.758
4	C	-0.468
5	C	-0.468
6	C	-0.758
7	F	-0.446
8	F	-0.446
9	H	0.482
10	H	0.523
11	H	0.523
12	H	0.482

<r²>	225.590
(<r²>)^1/2	15.020

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)