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	hartrees
Energy at 0K	-428.398186
Energy at 298.15K	-428.403387
Nuclear repulsion energy	350.415044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3405	3059	3.27
2	A₁	3389	3045	14.48
3	A₁	1816	1632	34.92
4	A₁	1701	1529	210.81
5	A₁	1425	1281	122.25
6	A₁	1325	1190	4.09
7	A₁	1212	1089	0.96
8	A₁	1126	1012	7.44
9	A₁	841	756	36.44
10	A₁	627	563	4.81
11	A₁	307	276	0.47
12	A₂	1105	992	0.00
13	A₂	967	869	0.00
14	A₂	765	687	0.00
15	A₂	612	550	0.00
16	A₂	211	190	0.00
17	B₁	1066	958	8.42
18	B₁	857	770	93.49
19	B₁	512	460	0.97
20	B₁	328	295	0.34
21	B₂	3400	3055	8.89
22	B₂	3374	3032	1.82
23	B₂	1818	1634	8.29
24	B₂	1629	1463	16.70
25	B₂	1412	1269	9.90
26	B₂	1343	1207	42.59
27	B₂	1214	1091	16.28
28	B₂	925	831	18.07
29	B₂	595	535	5.07
30	B₂	476	428	0.38

Atom	y (Å)	z (Å)
C1	0.690	-0.533
C2	-0.690	-0.533
C3	-1.389	0.652
C4	-0.692	1.851
C5	0.692	1.851
C6	1.389	0.652
F7	1.334	-1.691
F8	-1.334	-1.691
H9	-2.463	0.621
H10	-1.233	2.779
H11	1.233	2.779
H12	2.463	0.621

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3792	2.3931	2.7559	2.3844	1.3764	1.3252	2.3317	3.3571	3.8304	3.3570	2.1157
C2	1.3792		1.3764	2.3844	2.7559	2.3931	2.3317	1.3252	2.1157	3.3570	3.8304	3.3571
C3	2.3931	1.3764		1.3869	2.4024	2.7787	3.5928	2.3437	1.0740	2.1331	3.3770	3.8524
C4	2.7559	2.3844	1.3869		1.3848	2.4024	4.0810	3.5998	2.1561	1.0744	2.1378	3.3867
C5	2.3844	2.7559	2.4024	1.3848		1.3869	3.5998	4.0810	3.3867	2.1378	1.0744	2.1561
C6	1.3764	2.3931	2.7787	2.4024	1.3869		2.3437	3.5928	3.8524	3.3770	2.1331	1.0740
F7	1.3252	2.3317	3.5928	4.0810	3.5998	2.3437		2.6686	4.4456	5.1554	4.4716	2.5725
F8	2.3317	1.3252	2.3437	3.5998	4.0810	3.5928	2.6686		2.5725	4.4716	5.1554	4.4456
H9	3.3571	2.1157	1.0740	2.1561	3.3867	3.8524	4.4456	2.5725		2.4844	4.2804	4.9258
H10	3.8304	3.3570	2.1331	1.0744	2.1378	3.3770	5.1554	4.4716	2.4844		2.4666	4.2804
H11	3.3570	3.8304	3.3770	2.1378	1.0744	2.1331	4.4716	5.1554	4.2804	2.4666		2.4844
H12	2.1157	3.3571	3.8524	3.3867	2.1561	1.0740	2.5725	4.4456	4.9258	4.2804	2.4844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.556	C1	C2	F8	119.110
C1	C6	C5	119.277	C1	C6	H12	118.885
C2	C1	C6	120.556	C2	C1	F7	119.110
C2	C3	C4	119.277	C2	C3	H9	118.885
C3	C2	F8	120.334	C3	C4	C5	120.168
C3	C4	H10	119.605	C4	C3	H9	121.839
C4	C5	C6	120.168	C4	C5	H11	120.227
C5	C4	H10	120.227	C5	C6	H12	121.839
C6	C1	F7	120.334	C6	C5	H11	119.605

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/6-31G*

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	0.398
2	C	0.398
3	C	-0.272
4	C	-0.199
5	C	-0.199
6	C	-0.272
7	F	-0.375
8	F	-0.375
9	H	0.233
10	H	0.216
11	H	0.216
12	H	0.233

<r²>	226.341
(<r²>)^1/2	15.045

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)