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	hartrees
Energy at 0K	-426.695874
Energy at 298.15K	-426.700983
Nuclear repulsion energy	346.385611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3094	0.34
2	A₁	3304	3074	6.59
3	A₁	1710	1591	21.73
4	A₁	1636	1522	122.17
5	A₁	1387	1291	50.53
6	A₁	1307	1216	2.19
7	A₁	1235	1149	0.80
8	A₁	1093	1017	5.24
9	A₁	811	754	23.14
10	A₁	625	581	4.34
11	A₁	286	266	0.73
12	A₂	1043	971	0.00
13	A₂	951	885	0.00
14	A₂	783	729	0.00
15	A₂	606	564	0.00
16	A₂	205	191	0.00
17	B₁	1036	964	17.23
18	B₁	836	778	115.65
19	B₁	514	478	2.45
20	B₁	325	302	0.24
21	B₂	3319	3088	1.10
22	B₂	3289	3060	1.28
23	B₂	1724	1604	3.35
24	B₂	1569	1460	12.06
25	B₂	1376	1280	4.23
26	B₂	1313	1222	21.67
27	B₂	1187	1105	14.72
28	B₂	923	859	12.31
29	B₂	571	532	3.33
30	B₂	458	426	0.95

Atom	y (Å)	z (Å)
C1	0.691	-0.530
C2	-0.691	-0.530
C3	-1.385	0.664
C4	-0.695	1.870
C5	0.695	1.870
C6	1.385	0.664
F7	1.360	-1.717
F8	-1.360	-1.717
H9	-2.460	0.632
H10	-1.240	2.800
H11	1.240	2.800
H12	2.460	0.632

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3826	2.3949	2.7721	2.4004	1.3809	1.3623	2.3698	3.3590	3.8500	3.3755	2.1166
C2	1.3826		1.3809	2.4004	2.7721	2.3949	2.3698	1.3623	2.1166	3.3755	3.8500	3.3590
C3	2.3949	1.3809		1.3892	2.4043	2.7693	3.6335	2.3814	1.0761	2.1412	3.3841	3.8450
C4	2.7721	2.4004	1.3892		1.3906	2.4043	4.1343	3.6484	2.1560	1.0779	2.1471	3.3898
C5	2.4004	2.7721	2.4043	1.3906		1.3892	3.6484	4.1343	3.3898	2.1471	1.0779	2.1560
C6	1.3809	2.3949	2.7693	2.4043	1.3892		2.3814	3.6335	3.8450	3.3841	2.1412	1.0761
F7	1.3623	2.3698	3.6335	4.1343	3.6484	2.3814		2.7196	4.4846	5.2122	4.5192	2.5942
F8	2.3698	1.3623	2.3814	3.6484	4.1343	3.6335	2.7196		2.5942	4.5192	5.2122	4.4846
H9	3.3590	2.1166	1.0761	2.1560	3.3898	3.8450	4.4846	2.5942		2.4882	4.2887	4.9205
H10	3.8500	3.3755	2.1412	1.0779	2.1471	3.3841	5.2122	4.5192	2.4882		2.4797	4.2887
H11	3.3755	3.8500	3.3841	2.1471	1.0779	2.1412	4.5192	5.2122	4.2887	2.4797		2.4882
H12	2.1166	3.3590	3.8450	3.3898	2.1560	1.0761	2.5942	4.4846	4.9205	4.2887	2.4882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.138	C1	C2	F8	119.388
C1	C6	C5	120.113	C1	C6	H12	118.431
C2	C1	C6	120.138	C2	C1	F7	119.388
C2	C3	C4	120.113	C2	C3	H9	118.431
C3	C2	F8	120.474	C3	C4	C5	119.749
C3	C4	H10	119.906	C4	C3	H9	121.456
C4	C5	C6	119.749	C4	C5	H11	120.345
C5	C4	H10	120.345	C5	C6	H12	121.456
C6	C1	F7	120.474	C6	C5	H11	119.906

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: CID/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: CID/3-21G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)