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	hartrees
Energy at 0K	-426.699616
Energy at 298.15K	-426.704722
Nuclear repulsion energy	346.278364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3322	3104	0.34
2	A₁	3302	3085	6.67
3	A₁	1707	1595	21.27
4	A₁	1633	1526	122.16
5	A₁	1385	1294	51.10
6	A₁	1306	1220	2.30
7	A₁	1234	1153	0.84
8	A₁	1092	1020	5.15
9	A₁	809	756	23.02
10	A₁	624	583	4.34
11	A₁	285	267	0.72
12	A₂	1045	977	0.00
13	A₂	952	890	0.00
14	A₂	784	732	0.00
15	A₂	606	566	0.00
16	A₂	205	192	0.00
17	B₁	1038	970	17.13
18	B₁	837	782	115.58
19	B₁	514	480	2.47
20	B₁	325	304	0.23
21	B₂	3316	3099	1.14
22	B₂	3286	3071	1.29
23	B₂	1721	1608	3.36
24	B₂	1568	1465	11.96
25	B₂	1374	1284	4.13
26	B₂	1311	1225	21.70
27	B₂	1186	1108	14.73
28	B₂	921	861	12.36
29	B₂	570	533	3.31
30	B₂	457	427	0.95

Atom	y (Å)	z (Å)
C1	0.692	-0.530
C2	-0.692	-0.530
C3	-1.385	0.664
C4	-0.695	1.871
C5	0.695	1.871
C6	1.385	0.664
F7	1.360	-1.718
F8	-1.360	-1.718
H9	-2.461	0.632
H10	-1.240	2.801
H11	1.240	2.801
H12	2.461	0.632

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3832	2.3958	2.7730	2.4012	1.3814	1.3629	2.3708	3.3600	3.8510	3.3764	2.1170
C2	1.3832		1.3814	2.4012	2.7730	2.3958	2.3708	1.3629	2.1170	3.3764	3.8510	3.3600
C3	2.3958	1.3814		1.3896	2.4051	2.7701	3.6349	2.3824	1.0762	2.1417	3.3849	3.8460
C4	2.7730	2.4012	1.3896		1.3910	2.4051	4.1359	3.6498	2.1565	1.0780	2.1476	3.3906
C5	2.4012	2.7730	2.4051	1.3910		1.3896	3.6498	4.1359	3.3906	2.1476	1.0780	2.1565
C6	1.3814	2.3958	2.7701	2.4051	1.3896		2.3824	3.6349	3.8460	3.3849	2.1417	1.0762
F7	1.3629	2.3708	3.6349	4.1359	3.6498	2.3824		2.7207	4.4860	5.2139	4.5207	2.5951
F8	2.3708	1.3629	2.3824	3.6498	4.1359	3.6349	2.7207		2.5951	4.5207	5.2139	4.4860
H9	3.3600	2.1170	1.0762	2.1565	3.3906	3.8460	4.4860	2.5951		2.4888	4.2896	4.9216
H10	3.8510	3.3764	2.1417	1.0780	2.1476	3.3849	5.2139	4.5207	2.4888		2.4802	4.2896
H11	3.3764	3.8510	3.3849	2.1476	1.0780	2.1417	4.5207	5.2139	4.2896	2.4802		2.4888
H12	2.1170	3.3600	3.8460	3.3906	2.1565	1.0762	2.5951	4.4860	4.9216	4.2896	2.4888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.132	C1	C2	F8	119.385
C1	C6	C5	120.118	C1	C6	H12	118.424
C2	C1	C6	120.132	C2	C1	F7	119.385
C2	C3	C4	120.118	C2	C3	H9	118.424
C3	C2	F8	120.482	C3	C4	C5	119.750
C3	C4	H10	119.905	C4	C3	H9	121.458
C4	C5	C6	119.750	C4	C5	H11	120.346
C5	C4	H10	120.346	C5	C6	H12	121.458
C6	C1	F7	120.482	C6	C5	H11	119.905

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: CISD/3-21G*

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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All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)