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	hartrees
Energy at 0K	-430.830004
Energy at 298.15K	-430.834796
Nuclear repulsion energy	347.298138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3100	2.18
2	A₁	3192	3086	9.62
3	A₁	1648	1594	21.18
4	A₁	1542	1491	185.67
5	A₁	1336	1292	0.13
6	A₁	1294	1251	129.85
7	A₁	1175	1136	1.17
8	A₁	1046	1012	7.08
9	A₁	775	749	34.79
10	A₁	583	563	4.89
11	A₁	285	275	0.28
12	A₂	974	942	0.00
13	A₂	856	827	0.00
14	A₂	701	677	0.00
15	A₂	566	547	0.00
16	A₂	189	183	0.00
17	B₁	944	913	6.15
18	B₁	767	741	85.27
19	B₁	466	451	3.04
20	B₁	297	287	0.00
21	B₂	3201	3094	4.10
22	B₂	3180	3075	1.18
23	B₂	1647	1592	6.99
24	B₂	1490	1440	11.41
25	B₂	1286	1243	4.34
26	B₂	1221	1180	37.64
27	B₂	1121	1084	23.11
28	B₂	859	830	19.64
29	B₂	551	533	3.73
30	B₂	442	428	0.13

Atom	y (Å)	z (Å)
C1	0.694	-0.535
C2	-0.694	-0.535
C3	-1.394	0.660
C4	-0.697	1.864
C5	0.697	1.864
C6	1.394	0.660
F7	1.352	-1.707
F8	-1.352	-1.707
H9	-2.477	0.628
H10	-1.243	2.799
H11	1.243	2.799
H12	2.477	0.628

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3886	2.4065	2.7729	2.3988	1.3852	1.3440	2.3581	3.3774	3.8560	3.3788	2.1280
C2	1.3886		1.3852	2.3988	2.7729	2.4065	2.3581	1.3440	2.1280	3.3788	3.8560	3.3774
C3	2.4065	1.3852		1.3912	2.4125	2.7887	3.6258	2.3678	1.0828	2.1441	3.3954	3.8711
C4	2.7729	2.3988	1.3912		1.3931	2.4125	4.1167	3.6306	2.1673	1.0831	2.1531	3.4055
C5	2.3988	2.7729	2.4125	1.3931		1.3912	3.6306	4.1167	3.4055	2.1531	1.0831	2.1673
C6	1.3852	2.4065	2.7887	2.4125	1.3912		2.3678	3.6258	3.8711	3.3954	2.1441	1.0828
F7	1.3440	2.3581	3.6258	4.1167	3.6306	2.3678		2.7037	4.4842	5.1998	4.5075	2.5915
F8	2.3581	1.3440	2.3678	3.6306	4.1167	3.6258	2.7037		2.5915	4.5075	5.1998	4.4842
H9	3.3774	2.1280	1.0828	2.1673	3.4055	3.8711	4.4842	2.5915		2.4975	4.3070	4.9533
H10	3.8560	3.3788	2.1441	1.0831	2.1531	3.3954	5.1998	4.5075	2.4975		2.4858	4.3070
H11	3.3788	3.8560	3.3954	2.1531	1.0831	2.1441	4.5075	5.1998	4.3070	2.4858		2.4975
H12	2.1280	3.3774	3.8711	3.4055	2.1673	1.0828	2.5915	4.4842	4.9533	4.3070	2.4975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.355	C1	C2	F8	119.290
C1	C6	C5	119.540	C1	C6	H12	118.621
C2	C1	C6	120.355	C2	C1	F7	119.290
C2	C3	C4	119.540	C2	C3	H9	118.621
C3	C2	F8	120.355	C3	C4	C5	120.105
C3	C4	H10	119.600	C4	C3	H9	121.839
C4	C5	C6	120.105	C4	C5	H11	120.295
C5	C4	H10	120.295	C5	C6	H12	121.839
C6	C1	F7	120.355	C6	C5	H11	119.600

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/6-311G**

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	0.203
2	C	0.203
3	C	-0.119
4	C	-0.091
5	C	-0.091
6	C	-0.119
7	F	-0.217
8	F	-0.217
9	H	0.118
10	H	0.106
11	H	0.106
12	H	0.118

<r²>	230.077
(<r²>)^1/2	15.168

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)