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	hartrees
Energy at 0K	-430.883450
Energy at 298.15K	-430.888279
Nuclear repulsion energy	347.929322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3103	1.84
2	A₁	3193	3089	7.45
3	A₁	1646	1592	26.43
4	A₁	1542	1492	177.49
5	A₁	1332	1289	0.65
6	A₁	1294	1252	149.01
7	A₁	1176	1138	1.34
8	A₁	1048	1014	6.95
9	A₁	776	750	33.71
10	A₁	583	564	5.16
11	A₁	288	278	0.23
12	A₂	996	963	0.00
13	A₂	873	844	0.00
14	A₂	725	701	0.00
15	A₂	565	547	0.00
16	A₂	189	183	0.00
17	B₁	958	927	4.91
18	B₁	770	745	79.76
19	B₁	466	451	3.50
20	B₁	293	283	0.00
21	B₂	3201	3097	2.70
22	B₂	3182	3079	0.98
23	B₂	1641	1587	9.74
24	B₂	1492	1444	11.42
25	B₂	1291	1249	3.65
26	B₂	1220	1180	41.66
27	B₂	1125	1088	21.55
28	B₂	864	836	19.43
29	B₂	552	534	4.00
30	B₂	443	429	0.04

Atom	y (Å)	z (Å)
C1	0.693	-0.533
C2	-0.693	-0.533
C3	-1.392	0.659
C4	-0.695	1.859
C5	0.695	1.859
C6	1.392	0.659
F7	1.351	-1.703
F8	-1.351	-1.703
H9	-2.473	0.629
H10	-1.240	2.792
H11	1.240	2.792
H12	2.473	0.629

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3860	2.4022	2.7652	2.3917	1.3823	1.3426	2.3555	3.3723	3.8459	3.3698	2.1255
C2	1.3860		1.3823	2.3917	2.7652	2.4022	2.3555	1.3426	2.1255	3.3698	3.8459	3.3723
C3	2.4022	1.3823		1.3875	2.4075	2.7849	3.6206	2.3628	1.0807	2.1384	3.3877	3.8654
C4	2.7652	2.3917	1.3875		1.3900	2.4075	4.1078	3.6218	2.1616	1.0807	2.1480	3.3980
C5	2.3917	2.7652	2.4075	1.3900		1.3875	3.6218	4.1078	3.3980	2.1480	1.0807	2.1616
C6	1.3823	2.4022	2.7849	2.4075	1.3875		2.3628	3.6206	3.8654	3.3877	2.1384	1.0807
F7	1.3426	2.3555	3.6206	4.1078	3.6218	2.3628		2.7025	4.4791	5.1884	4.4967	2.5878
F8	2.3555	1.3426	2.3628	3.6218	4.1078	3.6206	2.7025		2.5878	4.4967	5.1884	4.4791
H9	3.3723	2.1255	1.0807	2.1616	3.3980	3.8654	4.4791	2.5878		2.4900	4.2966	4.9455
H10	3.8459	3.3698	2.1384	1.0807	2.1480	3.3877	5.1884	4.4967	2.4900		2.4791	4.2966
H11	3.3698	3.8459	3.3877	2.1480	1.0807	2.1384	4.4967	5.1884	4.2966	2.4791		2.4900
H12	2.1255	3.3723	3.8654	3.3980	2.1616	1.0807	2.5878	4.4791	4.9455	4.2966	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.400	C1	C2	F8	119.361
C1	C6	C5	119.421	C1	C6	H12	118.795
C2	C1	C6	120.400	C2	C1	F7	119.361
C2	C3	C4	119.421	C2	C3	H9	118.795
C3	C2	F8	120.240	C3	C4	C5	120.179
C3	C4	H10	119.563	C4	C3	H9	121.784
C4	C5	C6	120.179	C4	C5	H11	120.257
C5	C4	H10	120.257	C5	C6	H12	121.784
C6	C1	F7	120.240	C6	C5	H11	119.563

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/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	0.488
2	C	0.488
3	C	-0.561
4	C	-0.337
5	C	-0.337
6	C	-0.561
7	F	-0.424
8	F	-0.424
9	H	0.398
10	H	0.436
11	H	0.436
12	H	0.398

<r²>	229.686
(<r²>)^1/2	15.155

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)