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	hartrees
Energy at 0K	-426.807666
Energy at 298.15K	-426.812505
Nuclear repulsion energy	343.131103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3097	0.61
2	A₁	3225	3079	6.57
3	A₁	1610	1537	20.22
4	A₁	1557	1486	106.88
5	A₁	1337	1276	15.88
6	A₁	1320	1260	37.43
7	A₁	1233	1177	0.01
8	A₁	1046	998	5.08
9	A₁	770	735	17.67
10	A₁	599	572	3.73
11	A₁	274	261	0.56
12	A₂	941	898	0.00
13	A₂	874	834	0.00
14	A₂	710	678	0.00
15	A₂	575	549	0.00
16	A₂	194	185	0.00
17	B₁	946	903	16.14
18	B₁	783	747	104.61
19	B₁	486	464	2.75
20	B₁	308	294	0.03
21	B₂	3239	3092	1.36
22	B₂	3211	3065	1.14
23	B₂	1624	1550	3.73
24	B₂	1504	1436	9.36
25	B₂	1322	1262	3.72
26	B₂	1259	1202	17.65
27	B₂	1142	1090	14.55
28	B₂	891	851	12.10
29	B₂	549	524	2.58
30	B₂	440	420	0.70

Atom	y (Å)	z (Å)
C1	0.701	-0.538
C2	-0.701	-0.538
C3	-1.398	0.673
C4	-0.702	1.891
C5	0.702	1.891
C6	1.398	0.673
F7	1.376	-1.736
F8	-1.376	-1.736
H9	-2.482	0.641
H10	-1.251	2.828
H11	1.251	2.828
H12	2.482	0.641

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4022	2.4233	2.8054	2.4292	1.3970	1.3750	2.3979	3.3941	3.8910	3.4106	2.1356
C2	1.4022		1.3970	2.4292	2.8054	2.4233	2.3979	1.3750	2.1356	3.4106	3.8910	3.3941
C3	2.4233	1.3970		1.4034	2.4283	2.7964	3.6739	2.4086	1.0839	2.1605	3.4151	3.8799
C4	2.8054	2.4292	1.4034		1.4044	2.4283	4.1803	3.6892	2.1746	1.0856	2.1660	3.4204
C5	2.4292	2.8054	2.4283	1.4044		1.4034	3.6892	4.1803	3.4204	2.1660	1.0856	2.1746
C6	1.3970	2.4233	2.7964	2.4283	1.4034		2.4086	3.6739	3.8799	3.4151	2.1605	1.0839
F7	1.3750	2.3979	3.6739	4.1803	3.6892	2.4086		2.7522	4.5313	5.2659	4.5657	2.6216
F8	2.3979	1.3750	2.4086	3.6892	4.1803	3.6739	2.7522		2.6216	4.5657	5.2659	4.5313
H9	3.3941	2.1356	1.0839	2.1746	3.4204	3.8799	4.5313	2.6216		2.5094	4.3258	4.9632
H10	3.8910	3.4106	2.1605	1.0856	2.1660	3.4151	5.2659	4.5657	2.5094		2.5015	4.3258
H11	3.4106	3.8910	3.4151	2.1660	1.0856	2.1605	4.5657	5.2659	4.3258	2.5015		2.5094
H12	2.1356	3.3941	3.8799	3.4204	2.1746	1.0839	2.6216	4.5313	4.9632	4.3258	2.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.935	C1	C2	F8	119.402
C1	C6	C5	120.333	C1	C6	H12	118.276
C2	C1	C6	119.935	C2	C1	F7	119.402
C2	C3	C4	120.333	C2	C3	H9	118.276
C3	C2	F8	120.664	C3	C4	C5	119.732
C3	C4	H10	119.917	C4	C3	H9	121.391
C4	C5	C6	119.732	C4	C5	H11	120.350
C5	C4	H10	120.350	C5	C6	H12	121.391
C6	C1	F7	120.664	C6	C5	H11	119.917

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)