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	hartrees
Energy at 0K	-428.585858
Energy at 298.15K	-428.591137
Nuclear repulsion energy	351.700645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	3052	2.74
2	A₁	3344	3038	9.84
3	A₁	1792	1628	43.05
4	A₁	1681	1528	214.82
5	A₁	1412	1282	153.78
6	A₁	1310	1190	2.82
7	A₁	1182	1074	0.32
8	A₁	1116	1014	8.60
9	A₁	835	759	34.60
10	A₁	627	569	5.45
11	A₁	314	286	0.36
12	A₂	1115	1013	0.00
13	A₂	975	886	0.00
14	A₂	809	735	0.00
15	A₂	621	564	0.00
16	A₂	211	191	0.00
17	B₁	1072	974	6.23
18	B₁	852	774	95.01
19	B₁	514	467	4.17
20	B₁	326	297	0.00
21	B₂	3354	3047	6.24
22	B₂	3330	3026	1.03
23	B₂	1792	1628	12.30
24	B₂	1614	1466	16.98
25	B₂	1404	1276	9.67
26	B₂	1332	1210	46.76
27	B₂	1206	1096	16.27
28	B₂	926	841	18.95
29	B₂	598	544	5.19
30	B₂	480	436	0.10

Atom	y (Å)	z (Å)
C1	0.683	-0.530
C2	-0.683	-0.530
C3	-1.381	0.647
C4	-0.690	1.838
C5	0.690	1.838
C6	1.381	0.647
F7	1.328	-1.679
F8	-1.328	-1.679
H9	-2.451	0.615
H10	-1.230	2.763
H11	1.230	2.763
H12	2.451	0.615

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3654	2.3755	2.7370	2.3681	1.3685	1.3183	2.3163	3.3360	3.8076	3.3376	2.1063
C2	1.3654		1.3685	2.3681	2.7370	2.3755	2.3163	1.3183	2.1063	3.3376	3.8076	3.3360
C3	2.3755	1.3685		1.3769	2.3884	2.7612	3.5708	2.3271	1.0705	2.1207	3.3599	3.8313
C4	2.7370	2.3681	1.3769		1.3793	2.3884	4.0552	3.5750	2.1440	1.0706	2.1304	3.3700
C5	2.3681	2.7370	2.3884	1.3793		1.3769	3.5750	4.0552	3.3700	2.1304	1.0706	2.1440
C6	1.3685	2.3755	2.7612	2.3884	1.3769		2.3271	3.5708	3.8313	3.3599	2.1207	1.0705
F7	1.3183	2.3163	3.5708	4.0552	3.5750	2.3271		2.6566	4.4209	5.1258	4.4429	2.5542
F8	2.3163	1.3183	2.3271	3.5750	4.0552	3.5708	2.6566		2.5542	4.4429	5.1258	4.4209
H9	3.3360	2.1063	1.0705	2.1440	3.3700	3.8313	4.4209	2.5542		2.4702	4.2611	4.9012
H10	3.8076	3.3376	2.1207	1.0706	2.1304	3.3599	5.1258	4.4429	2.4702		2.4596	4.2611
H11	3.3376	3.8076	3.3599	2.1304	1.0706	2.1207	4.4429	5.1258	4.2611	2.4596		2.4702
H12	2.1063	3.3360	3.8313	3.3700	2.1440	1.0705	2.5542	4.4209	4.9012	4.2611	2.4702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.663	C1	C2	F8	119.324
C1	C6	C5	119.217	C1	C6	H12	118.948
C2	C1	C6	120.663	C2	C1	F7	119.324
C2	C3	C4	119.217	C2	C3	H9	118.948
C3	C2	F8	120.013	C3	C4	C5	120.120
C3	C4	H10	119.579	C4	C3	H9	121.835
C4	C5	C6	120.120	C4	C5	H11	120.301
C5	C4	H10	120.301	C5	C6	H12	121.835
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-pVQZ

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	0.883
2	C	0.883
3	C	-0.387
4	C	-0.492
5	C	-0.492
6	C	-0.387
7	F	-0.730
8	F	-0.730
9	H	0.382
10	H	0.344
11	H	0.344
12	H	0.382

<r²>	225.382
(<r²>)^1/2	15.013

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)