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	hartrees
Energy at 0K	-430.617222
Energy at 298.15K	-430.622008
Nuclear repulsion energy	343.798816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3126	1.41
2	A₁	3230	3108	12.53
3	A₁	1667	1603	11.00
4	A₁	1560	1501	118.35
5	A₁	1374	1322	0.10
6	A₁	1304	1254	76.95
7	A₁	1215	1168	0.90
8	A₁	1061	1021	6.08
9	A₁	772	743	28.04
10	A₁	589	567	5.88
11	A₁	276	265	0.54
12	A₂	1013	974	0.00
13	A₂	883	849	0.00
14	A₂	702	675	0.00
15	A₂	563	542	0.00
16	A₂	190	183	0.00
17	B₁	974	937	6.31
18	B₁	788	758	90.16
19	B₁	471	453	1.98
20	B₁	293	282	0.27
21	B₂	3244	3121	3.89
22	B₂	3216	3093	2.32
23	B₂	1661	1598	3.31
24	B₂	1513	1455	9.11
25	B₂	1315	1265	1.03
26	B₂	1234	1187	23.28
27	B₂	1141	1098	20.21
28	B₂	869	836	14.96
29	B₂	543	523	3.84
30	B₂	436	420	0.42

Atom	y (Å)	z (Å)
C1	0.698	-0.531
C2	-0.698	-0.531
C3	-1.401	0.670
C4	-0.700	1.880
C5	0.700	1.880
C6	1.401	0.670
F7	1.373	-1.729
F8	-1.373	-1.729
H9	-2.483	0.638
H10	-1.247	2.816
H11	1.247	2.816
H12	2.483	0.638

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3952	2.4175	2.7866	2.4106	1.3914	1.3756	2.3922	3.3891	3.8706	3.3915	2.1345
C2	1.3952		1.3914	2.4106	2.7866	2.4175	2.3922	1.3756	2.1345	3.3915	3.8706	3.3891
C3	2.4175	1.3914		1.3980	2.4244	2.8013	3.6672	2.3994	1.0832	2.1515	3.4080	3.8842
C4	2.7866	2.4106	1.3980		1.4005	2.4244	4.1621	3.6712	2.1727	1.0840	2.1605	3.4171
C5	2.4106	2.7866	2.4244	1.4005		1.3980	3.6712	4.1621	3.4171	2.1605	1.0840	2.1727
C6	1.3914	2.4175	2.8013	2.4244	1.3980		2.3994	3.6672	3.8842	3.4080	2.1515	1.0832
F7	1.3756	2.3922	3.6672	4.1621	3.6712	2.3994		2.7455	4.5250	5.2461	4.5469	2.6153
F8	2.3922	1.3756	2.3994	3.6712	4.1621	3.6672	2.7455		2.6153	4.5469	5.2461	4.5250
H9	3.3891	2.1345	1.0832	2.1727	3.4171	3.8842	4.5250	2.6153		2.5040	4.3193	4.9668
H10	3.8706	3.3915	2.1515	1.0840	2.1605	3.4080	5.2461	4.5469	2.5040		2.4938	4.3193
H11	3.3915	3.8706	3.4080	2.1605	1.0840	2.1515	4.5469	5.2461	4.3193	2.4938		2.5040
H12	2.1345	3.3891	3.8842	3.4171	2.1727	1.0832	2.6153	4.5250	4.9668	4.3193	2.5040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.350	C1	C2	F8	119.393
C1	C6	C5	119.584	C1	C6	H12	118.683
C2	C1	C6	120.350	C2	C1	F7	119.393
C2	C3	C4	119.584	C2	C3	H9	118.683
C3	C2	F8	120.257	C3	C4	C5	120.066
C3	C4	H10	119.651	C4	C3	H9	121.733
C4	C5	C6	120.066	C4	C5	H11	120.283
C5	C4	H10	120.283	C5	C6	H12	121.733
C6	C1	F7	120.257	C6	C5	H11	119.651

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/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	0.271
2	C	0.271
3	C	-0.141
4	C	-0.121
5	C	-0.121
6	C	-0.141
7	F	-0.314
8	F	-0.314
9	H	0.161
10	H	0.143
11	H	0.143
12	H	0.161

<r²>	234.128
(<r²>)^1/2	15.301

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)