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	hartrees
Energy at 0K	-428.245645
Energy at 298.15K	-428.250679
HF Energy	-428.245645
Nuclear repulsion energy	346.385743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3108	0.04
2	A₁	3260	3090	4.77
3	A₁	1667	1580	16.74
4	A₁	1594	1510	142.81
5	A₁	1356	1285	41.37
6	A₁	1332	1263	12.95
7	A₁	1237	1172	0.08
8	A₁	1075	1019	6.54
9	A₁	792	751	21.48
10	A₁	610	578	3.77
11	A₁	285	270	0.43
12	A₂	1071	1015	0.00
13	A₂	941	891	0.00
14	A₂	798	756	0.00
15	A₂	601	570	0.00
16	A₂	199	189	0.00
17	B₁	1030	977	15.47
18	B₁	814	772	119.12
19	B₁	504	478	4.92
20	B₁	319	303	0.00
21	B₂	3274	3103	0.19
22	B₂	3246	3076	0.93
23	B₂	1687	1599	3.55
24	B₂	1530	1450	13.43
25	B₂	1338	1268	4.66
26	B₂	1281	1214	19.21
27	B₂	1161	1101	17.53
28	B₂	900	853	12.78
29	B₂	558	529	2.43
30	B₂	451	427	0.42

Atom	y (Å)	z (Å)
C1	0.695	-0.532
C2	-0.695	-0.532
C3	-1.388	0.664
C4	-0.695	1.871
C5	0.695	1.871
C6	1.388	0.664
F7	1.362	-1.718
F8	-1.362	-1.718
H9	-2.468	0.636
H10	-1.240	2.805
H11	1.240	2.805
H12	2.468	0.636

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3901	2.4016	2.7756	2.4026	1.3821	1.3613	2.3750	3.3712	3.8576	3.3811	2.1224
C2	1.3901		1.3821	2.4026	2.7756	2.4016	2.3750	1.3613	2.1224	3.3811	3.8576	3.3712
C3	2.4016	1.3821		1.3912	2.4066	2.7750	3.6384	2.3828	1.0804	2.1458	3.3896	3.8551
C4	2.7756	2.4026	1.3912		1.3896	2.4066	4.1368	3.6507	2.1605	1.0820	2.1490	3.3949
C5	2.4026	2.7756	2.4066	1.3896		1.3912	3.6507	4.1368	3.3949	2.1490	1.0820	2.1605
C6	1.3821	2.4016	2.7750	2.4066	1.3912		2.3828	3.6384	3.8551	3.3896	2.1458	1.0804
F7	1.3613	2.3750	3.6384	4.1368	3.6507	2.3828		2.7245	4.4954	5.2188	4.5250	2.6006
F8	2.3750	1.3613	2.3828	3.6507	4.1368	3.6384	2.7245		2.6006	4.5250	5.2188	4.4954
H9	3.3712	2.1224	1.0804	2.1605	3.3949	3.8551	4.4954	2.6006		2.4923	4.2960	4.9350
H10	3.8576	3.3811	2.1458	1.0820	2.1490	3.3896	5.2188	4.5250	2.4923		2.4810	4.2960
H11	3.3811	3.8576	3.3896	2.1490	1.0820	2.1458	4.5250	5.2188	4.2960	2.4810		2.4923
H12	2.1224	3.3712	3.8551	3.3949	2.1605	1.0804	2.6006	4.4954	4.9350	4.2960	2.4923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.068	C1	C2	F8	119.350
C1	C6	C5	120.068	C1	C6	H12	118.553
C2	C1	C6	120.068	C2	C1	F7	119.350
C2	C3	C4	120.068	C2	C3	H9	118.553
C3	C2	F8	120.582	C3	C4	C5	119.864
C3	C4	H10	119.847	C4	C3	H9	121.379
C4	C5	C6	119.864	C4	C5	H11	120.289
C5	C4	H10	120.289	C5	C6	H12	121.379
C6	C1	F7	120.582	C6	C5	H11	119.847

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: wB97X-D/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	0.280
2	C	0.280
3	C	-0.256
4	C	-0.222
5	C	-0.222
6	C	-0.256
7	F	-0.295
8	F	-0.295
9	H	0.257
10	H	0.236
11	H	0.236
12	H	0.257

<r²>	230.895
(<r²>)^1/2	15.195

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)