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	hartrees
Energy at 0K	-428.334029
Energy at 298.15K	-428.339219
Nuclear repulsion energy	346.191649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3097	5.40
2	A₁	3421	3078	13.71
3	A₁	1805	1624	18.40
4	A₁	1673	1506	150.32
5	A₁	1386	1248	94.02
6	A₁	1358	1222	0.19
7	A₁	1271	1144	0.31
8	A₁	1123	1011	11.44
9	A₁	811	729	40.99
10	A₁	626	563	8.21
11	A₁	297	268	1.08
12	A₂	1140	1026	0.00
13	A₂	998	898	0.00
14	A₂	815	733	0.00
15	A₂	615	553	0.00
16	A₂	208	187	0.00
17	B₁	1094	985	7.70
18	B₁	885	796	144.88
19	B₁	513	461	5.51
20	B₁	318	286	0.13
21	B₂	3434	3090	7.12
22	B₂	3406	3065	2.78
23	B₂	1801	1621	3.99
24	B₂	1613	1451	15.21
25	B₂	1412	1271	0.16
26	B₂	1306	1175	28.35
27	B₂	1208	1087	31.80
28	B₂	920	828	21.48
29	B₂	581	522	5.97
30	B₂	463	417	0.96

Atom	y (Å)	z (Å)
C1	0.689	-0.527
C2	-0.689	-0.527
C3	-1.394	0.661
C4	-0.698	1.867
C5	0.698	1.867
C6	1.394	0.661
F7	1.360	-1.714
F8	-1.360	-1.714
H9	-2.462	0.627
H10	-1.237	2.789
H11	1.237	2.789
H12	2.462	0.627

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3780	2.3982	2.7666	2.3939	1.3815	1.3634	2.3677	3.3555	3.8347	3.3609	2.1153
C2	1.3780		1.3815	2.3939	2.7666	2.3982	2.3677	1.3634	2.1153	3.3609	3.8347	3.3555
C3	2.3982	1.3815		1.3927	2.4147	2.7885	3.6365	2.3752	1.0682	2.1337	3.3842	3.8563
C4	2.7666	2.3939	1.3927		1.3954	2.4147	4.1299	3.6416	2.1565	1.0682	2.1433	3.3943
C5	2.3939	2.7666	2.4147	1.3954		1.3927	3.6416	4.1299	3.3943	2.1433	1.0682	2.1565
C6	1.3815	2.3982	2.7885	2.4147	1.3927		2.3752	3.6365	3.8563	3.3842	2.1337	1.0682
F7	1.3634	2.3677	3.6365	4.1299	3.6416	2.3752		2.7193	4.4815	5.1980	4.5046	2.5873
F8	2.3677	1.3634	2.3752	3.6416	4.1299	3.6365	2.7193		2.5873	4.5046	5.1980	4.4815
H9	3.3555	2.1153	1.0682	2.1565	3.3943	3.8563	4.4815	2.5873		2.4849	4.2847	4.9239
H10	3.8347	3.3609	2.1337	1.0682	2.1433	3.3842	5.1980	4.5046	2.4849		2.4744	4.2847
H11	3.3609	3.8347	3.3842	2.1433	1.0682	2.1337	4.5046	5.1980	4.2847	2.4744		2.4849
H12	2.1153	3.3555	3.8563	3.3943	2.1565	1.0682	2.5873	4.4815	4.9239	4.2847	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.697	C1	C2	F8	119.465
C1	C6	C5	119.293	C1	C6	H12	118.862
C2	C1	C6	120.697	C2	C1	F7	119.465
C2	C3	C4	119.293	C2	C3	H9	118.862
C3	C2	F8	119.838	C3	C4	C5	120.010
C3	C4	H10	119.656	C4	C3	H9	121.845
C4	C5	C6	120.010	C4	C5	H11	120.334
C5	C4	H10	120.334	C5	C6	H12	121.845
C6	C1	F7	119.838	C6	C5	H11	119.656

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/LANL2DZ

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	0.315
2	C	0.315
3	C	-0.286
4	C	-0.182
5	C	-0.182
6	C	-0.286
7	F	-0.333
8	F	-0.333
9	H	0.257
10	H	0.228
11	H	0.228
12	H	0.257

<r²>	232.554
(<r²>)^1/2	15.250

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)