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	hartrees
Energy at 0K	-428.366925
Energy at 298.15K	-428.371890
Nuclear repulsion energy	345.416760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3129	0.53
2	A₁	3225	3112	7.82
3	A₁	1633	1576	17.17
4	A₁	1571	1516	127.73
5	A₁	1342	1294	31.72
6	A₁	1327	1280	27.77
7	A₁	1224	1181	0.21
8	A₁	1060	1022	5.36
9	A₁	782	754	19.09
10	A₁	604	582	3.68
11	A₁	277	267	0.40
12	A₂	1040	1004	0.00
13	A₂	918	886	0.00
14	A₂	782	754	0.00
15	A₂	593	572	0.00
16	A₂	196	190	0.00
17	B₁	1005	970	13.54
18	B₁	798	770	97.98
19	B₁	499	481	3.88
20	B₁	314	303	0.00
21	B₂	3237	3124	2.13
22	B₂	3212	3099	1.19
23	B₂	1649	1592	3.53
24	B₂	1513	1460	10.42
25	B₂	1325	1279	5.15
26	B₂	1264	1219	18.05
27	B₂	1147	1107	15.79
28	B₂	892	860	12.61
29	B₂	551	532	2.32
30	B₂	442	427	0.42

Atom	y (Å)	z (Å)
C1	0.697	-0.535
C2	-0.697	-0.535
C3	-1.389	0.667
C4	-0.697	1.876
C5	0.697	1.876
C6	1.389	0.667
F7	1.366	-1.722
F8	-1.366	-1.722
H9	-2.469	0.636
H10	-1.244	2.811
H11	1.244	2.811
H12	2.469	0.636

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3931	2.4072	2.7852	2.4113	1.3874	1.3631	2.3801	3.3757	3.8678	3.3902	2.1248
C2	1.3931		1.3874	2.4113	2.7852	2.4072	2.3801	1.3631	2.1248	3.3902	3.8678	3.3757
C3	2.4072	1.3874		1.3929	2.4113	2.7780	3.6471	2.3897	1.0809	2.1483	3.3952	3.8585
C4	2.7852	2.4113	1.3929		1.3946	2.4113	4.1483	3.6602	2.1629	1.0826	2.1546	3.4009
C5	2.4113	2.7852	2.4113	1.3946		1.3929	3.6602	4.1483	3.4009	2.1546	1.0826	2.1629
C6	1.3874	2.4072	2.7780	2.4113	1.3929		2.3897	3.6471	3.8585	3.3952	2.1483	1.0809
F7	1.3631	2.3801	3.6471	4.1483	3.6602	2.3897		2.7325	4.5027	5.2309	4.5346	2.6037
F8	2.3801	1.3631	2.3897	3.6602	4.1483	3.6471	2.7325		2.6037	4.5346	5.2309	4.5027
H9	3.3757	2.1248	1.0809	2.1629	3.4009	3.8585	4.5027	2.6037		2.4960	4.3034	4.9389
H10	3.8678	3.3902	2.1483	1.0826	2.1546	3.3952	5.2309	4.5346	2.4960		2.4882	4.3034
H11	3.3902	3.8678	3.3952	2.1546	1.0826	2.1483	4.5346	5.2309	4.3034	2.4882		2.4960
H12	2.1248	3.3757	3.8585	3.4009	2.1629	1.0809	2.6037	4.5027	4.9389	4.3034	2.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.939	C1	C2	F8	119.425
C1	C6	C5	120.288	C1	C6	H12	118.291
C2	C1	C6	119.939	C2	C1	F7	119.425
C2	C3	C4	120.288	C2	C3	H9	118.291
C3	C2	F8	120.635	C3	C4	C5	119.773
C3	C4	H10	119.893	C4	C3	H9	121.421
C4	C5	C6	119.773	C4	C5	H11	120.334
C5	C4	H10	120.334	C5	C6	H12	121.421
C6	C1	F7	120.635	C6	C5	H11	119.893

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.267
2	C	0.267
3	C	-0.218
4	C	-0.188
5	C	-0.188
6	C	-0.218
7	F	-0.281
8	F	-0.281
9	H	0.220
10	H	0.201
11	H	0.201
12	H	0.220

<r²>	232.136
(<r²>)^1/2	15.236

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)