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	hartrees
Energy at 0K	-428.247380
Energy at 298.15K	-428.252138
Nuclear repulsion energy	342.541184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3141	1.34
2	A₁	3140	3123	10.43
3	A₁	1564	1555	10.67
4	A₁	1513	1504	117.67
5	A₁	1303	1295	8.37
6	A₁	1285	1278	55.74
7	A₁	1191	1185	0.49
8	A₁	1025	1020	4.96
9	A₁	752	748	15.85
10	A₁	584	581	3.43
11	A₁	269	267	0.28
12	A₂	988	982	0.00
13	A₂	872	867	0.00
14	A₂	747	743	0.00
15	A₂	573	569	0.00
16	A₂	188	187	0.00
17	B₁	955	950	11.63
18	B₁	763	759	85.00
19	B₁	480	477	4.12
20	B₁	302	301	0.04
21	B₂	3152	3134	5.42
22	B₂	3127	3110	1.29
23	B₂	1580	1571	3.36
24	B₂	1466	1458	8.10
25	B₂	1282	1275	4.64
26	B₂	1218	1211	15.52
27	B₂	1112	1106	15.82
28	B₂	864	859	12.46
29	B₂	533	530	1.94
30	B₂	428	425	0.26

Atom	y (Å)	z (Å)
C1	0.705	-0.541
C2	-0.705	-0.541
C3	-1.401	0.674
C4	-0.703	1.893
C5	0.703	1.893
C6	1.401	0.674
F7	1.380	-1.737
F8	-1.380	-1.737
H9	-2.489	0.645
H10	-1.254	2.835
H11	1.254	2.835
H12	2.489	0.645

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4094	2.4311	2.8121	2.4344	1.4009	1.3737	2.4037	3.4069	3.9028	3.4203	2.1427
C2	1.4094		1.4009	2.4344	2.8121	2.4311	2.4037	1.3737	2.1427	3.4203	3.9028	3.4069
C3	2.4311	1.4009		1.4041	2.4310	2.8010	3.6811	2.4119	1.0889	2.1651	3.4221	3.8897
C4	2.8121	2.4344	1.4041		1.4059	2.4310	4.1857	3.6931	2.1790	1.0907	2.1713	3.4274
C5	2.4344	2.8121	2.4310	1.4059		1.4041	3.6931	4.1857	3.4274	2.1713	1.0907	2.1790
C6	1.4009	2.4311	2.8010	2.4310	1.4041		2.4119	3.6811	3.8897	3.4221	2.1651	1.0889
F7	1.3737	2.4037	3.6811	4.1857	3.6931	2.4119		2.7608	4.5440	5.2764	4.5737	2.6276
F8	2.4037	1.3737	2.4119	3.6931	4.1857	3.6811	2.7608		2.6276	4.5737	5.2764	4.5440
H9	3.4069	2.1427	1.0889	2.1790	3.4274	3.8897	4.5440	2.6276		2.5141	4.3361	4.9781
H10	3.9028	3.4203	2.1651	1.0907	2.1713	3.4221	5.2764	4.5737	2.5141		2.5073	4.3361
H11	3.4203	3.9028	3.4221	2.1713	1.0907	2.1651	4.5737	5.2764	4.3361	2.5073		2.5141
H12	2.1427	3.4069	3.8897	3.4274	2.1790	1.0889	2.6276	4.5440	4.9781	4.3361	2.5141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.782	C1	C2	F8	119.466
C1	C6	C5	120.430	C1	C6	H12	118.228
C2	C1	C6	119.782	C2	C1	F7	119.466
C2	C3	C4	120.430	C2	C3	H9	118.228
C3	C2	F8	120.752	C3	C4	C5	119.787
C3	C4	H10	119.890	C4	C3	H9	121.342
C4	C5	C6	119.787	C4	C5	H11	120.323
C5	C4	H10	120.323	C5	C6	H12	121.342
C6	C1	F7	120.752	C6	C5	H11	119.890

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: BLYP/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	0.237
2	C	0.237
3	C	-0.195
4	C	-0.166
5	C	-0.166
6	C	-0.195
7	F	-0.245
8	F	-0.245
9	H	0.193
10	H	0.175
11	H	0.175
12	H	0.193

<r²>	235.547
(<r²>)^1/2	15.348

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)