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	hartrees
Energy at 0K	-428.366925
Energy at 298.15K	-428.371873
Nuclear repulsion energy	345.416760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3120	0.53
2	A₁	3225	3102	7.82
3	A₁	1633	1571	17.17
4	A₁	1571	1511	127.73
5	A₁	1342	1291	31.72
6	A₁	1327	1277	27.77
7	A₁	1224	1177	0.21
8	A₁	1060	1019	5.36
9	A₁	782	752	19.09
10	A₁	604	581	3.68
11	A₁	277	266	0.40
12	A₂	1040	1001	0.00
13	A₂	918	883	0.00
14	A₂	782	752	0.00
15	A₂	593	571	0.00
16	A₂	196	189	0.00
17	B₁	1005	967	13.54
18	B₁	798	767	97.98
19	B₁	499	480	3.88
20	B₁	314	302	0.00
21	B₂	3237	3114	2.13
22	B₂	3212	3090	1.19
23	B₂	1649	1587	3.53
24	B₂	1513	1456	10.42
25	B₂	1325	1275	5.15
26	B₂	1264	1216	18.05
27	B₂	1147	1104	15.79
28	B₂	892	858	12.61
29	B₂	551	530	2.32
30	B₂	442	425	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)