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	hartrees
Energy at 0K	-430.566188
Energy at 298.15K	-430.570913
Nuclear repulsion energy	348.636131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3095	1.53
2	A₁	3246	3081	10.66
3	A₁	1694	1608	25.95
4	A₁	1587	1507	200.61
5	A₁	1384	1314	0.91
6	A₁	1340	1272	100.44
7	A₁	1185	1125	0.64
8	A₁	1064	1010	5.28
9	A₁	793	753	29.45
10	A₁	576	547	2.88
11	A₁	269	255	0.28
12	A₂	979	929	0.00
13	A₂	858	815	0.00
14	A₂	681	647	0.00
15	A₂	564	535	0.00
16	A₂	191	182	0.00
17	B₁	943	895	5.91
18	B₁	770	731	75.55
19	B₁	463	440	1.48
20	B₁	299	284	0.02
21	B₂	3256	3091	4.36
22	B₂	3233	3069	1.32
23	B₂	1699	1613	8.04
24	B₂	1516	1439	11.94
25	B₂	1308	1241	13.49
26	B₂	1255	1191	29.41
27	B₂	1136	1078	17.76
28	B₂	860	816	14.12
29	B₂	551	524	3.09
30	B₂	438	416	0.25

Atom	y (Å)	z (Å)
C1	0.692	-0.534
C2	-0.692	-0.534
C3	-1.391	0.657
C4	-0.695	1.857
C5	0.695	1.857
C6	1.391	0.657
F7	1.344	-1.699
F8	-1.344	-1.699
H9	-2.472	0.623
H10	-1.241	2.792
H11	1.241	2.792
H12	2.472	0.623

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3838	2.3988	2.7635	2.3905	1.3804	1.3356	2.3459	3.3693	3.8464	3.3704	2.1235
C2	1.3838		1.3804	2.3905	2.7635	2.3988	2.3459	1.3356	2.1235	3.3704	3.8464	3.3693
C3	2.3988	1.3804		1.3873	2.4059	2.7812	3.6095	2.3565	1.0823	2.1402	3.3888	3.8632
C4	2.7635	2.3905	1.3873		1.3892	2.4059	4.0990	3.6149	2.1637	1.0828	2.1496	3.3987
C5	2.3905	2.7635	2.4059	1.3892		1.3873	3.6149	4.0990	3.3987	2.1496	1.0828	2.1637
C6	1.3804	2.3988	2.7812	2.4059	1.3873		2.3565	3.6095	3.8632	3.3888	2.1402	1.0823
F7	1.3356	2.3459	3.6095	4.0990	3.6149	2.3565		2.6878	4.4677	5.1818	4.4922	2.5824
F8	2.3459	1.3356	2.3565	3.6149	4.0990	3.6095	2.6878		2.5824	4.4922	5.1818	4.4677
H9	3.3693	2.1235	1.0823	2.1637	3.3987	3.8632	4.4677	2.5824		2.4934	4.3001	4.9449
H10	3.8464	3.3704	2.1402	1.0828	2.1496	3.3888	5.1818	4.4922	2.4934		2.4822	4.3001
H11	3.3704	3.8464	3.3888	2.1496	1.0828	2.1402	4.4922	5.1818	4.3001	2.4822		2.4934
H12	2.1235	3.3693	3.8632	3.3987	2.1637	1.0823	2.5824	4.4677	4.9449	4.3001	2.4934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.410	C1	C2	F8	119.222
C1	C6	C5	119.477	C1	C6	H12	118.650
C2	C1	C6	120.410	C2	C1	F7	119.222
C2	C3	C4	119.477	C2	C3	H9	118.650
C3	C2	F8	120.368	C3	C4	C5	120.112
C3	C4	H10	119.578	C4	C3	H9	121.873
C4	C5	C6	120.112	C4	C5	H11	120.309
C5	C4	H10	120.309	C5	C6	H12	121.873
C6	C1	F7	120.368	C6	C5	H11	119.578

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B1B95/6-31G*

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	0.316
2	C	0.316
3	C	-0.227
4	C	-0.158
5	C	-0.158
6	C	-0.227
7	F	-0.285
8	F	-0.285
9	H	0.185
10	H	0.170
11	H	0.170
12	H	0.185

<r²>	227.704
(<r²>)^1/2	15.090

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)