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	hartrees
Energy at 0K	-424.527133
Energy at 298.15K	-424.531204
Nuclear repulsion energy	338.648368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3412	3117	7.00
2	A₁	3391	3098	0.06
3	A₁	1653	1510	0.25
4	A₁	1589	1451	116.15
5	A₁	1375	1256	30.35
6	A₁	1331	1216	3.98
7	A₁	1213	1109	0.28
8	A₁	1078	985	0.35
9	A₁	772	705	1.60
10	A₁	578	528	0.58
11	A₁	253	231	0.13
12	A₂	996	910	0.00
13	A₂	859	785	0.00
14	A₂	694	634	0.00
15	A₂	544	497	0.00
16	A₂	174	159	0.00
17	B₁	948	866	3.05
18	B₁	764	698	39.45
19	B₁	445	407	1.06
20	B₁	283	259	0.23
21	B₂	3400	3106	11.82
22	B₂	3385	3092	1.28
23	B₂	1697	1550	10.37
24	B₂	1542	1409	21.38
25	B₂	1363	1246	6.73
26	B₂	1267	1157	1.69
27	B₂	1152	1053	4.64
28	B₂	876	800	3.61
29	B₂	530	484	1.21
30	B₂	426	389	0.23

Atom	y (Å)	z (Å)
C1	0.729	-0.560
C2	-0.729	-0.560
C3	-1.426	0.690
C4	-0.709	1.910
C5	0.709	1.910
C6	1.426	0.690
F7	1.415	-1.754
F8	-1.415	-1.754
H9	-2.530	0.680
H10	-1.261	2.866
H11	1.261	2.866
H12	2.530	0.680

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4580	2.4913	2.8580	2.4698	1.4308	1.3767	2.4536	3.4868	3.9615	3.4667	2.1864
C2	1.4580		1.4308	2.4698	2.8580	2.4913	2.4536	1.3767	2.1864	3.4667	3.9615	3.4868
C3	2.4913	1.4308		1.4155	2.4596	2.8527	3.7470	2.4433	1.1038	2.1826	3.4578	3.9565
C4	2.8580	2.4698	1.4155		1.4183	2.4596	4.2346	3.7309	2.1977	1.1036	2.1895	3.4651
C5	2.4698	2.8580	2.4596	1.4183		1.4155	3.7309	4.2346	3.4651	2.1895	1.1036	2.1977
C6	1.4308	2.4913	2.8527	2.4596	1.4155		2.4433	3.7470	3.9565	3.4578	2.1826	1.1038
F7	1.3767	2.4536	3.7470	4.2346	3.7309	2.4433		2.8290	4.6348	5.3382	4.6221	2.6768
F8	2.4536	1.3767	2.4433	3.7309	4.2346	3.7470	2.8290		2.6768	4.6221	5.3382	4.6348
H9	3.4868	2.1864	1.1038	2.1977	3.4651	3.9565	4.6348	2.6768		2.5281	4.3761	5.0603
H10	3.9615	3.4667	2.1826	1.1036	2.1895	3.4578	5.3382	4.6221	2.5281		2.5213	4.3761
H11	3.4667	3.9615	3.4578	2.1895	1.1036	2.1826	4.6221	5.3382	4.3761	2.5213		2.5281
H12	2.1864	3.4868	3.9565	3.4651	2.1977	1.1038	2.6768	4.6348	5.0603	4.3761	2.5281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.169	C1	C2	F8	119.865
C1	C6	C5	120.390	C1	C6	H12	118.650
C2	C1	C6	119.169	C2	C1	F7	119.865
C2	C3	C4	120.390	C2	C3	H9	118.650
C3	C2	F8	120.966	C3	C4	C5	120.442
C3	C4	H10	119.576	C4	C3	H9	120.960
C4	C5	C6	120.442	C4	C5	H11	119.983
C5	C4	H10	119.983	C5	C6	H12	120.960
C6	C1	F7	120.966	C6	C5	H11	119.576

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBEPBE/STO-3G

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	0.057
2	C	0.057
3	C	-0.108
4	C	-0.092
5	C	-0.092
6	C	-0.108
7	F	-0.031
8	F	-0.031
9	H	0.088
10	H	0.085
11	H	0.085
12	H	0.088

<r²>	237.991
(<r²>)^1/2	15.427

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)