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	hartrees
Energy at 0K	-84.680026
Energy at 298.15K	-84.684637
Nuclear repulsion energy	176.900065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3098	3.59
2	A₁	3182	3084	16.77
3	A₁	1627	1577	26.32
4	A₁	1525	1479	187.03
5	A₁	1313	1272	0.19
6	A₁	1281	1242	137.12
7	A₁	1160	1125	0.89
8	A₁	1028	997	7.33
9	A₁	761	738	32.40
10	A₁	571	553	4.29
11	A₁	281	272	0.28
12	A₂	948	919	0.00
13	A₂	838	813	0.00
14	A₂	626	606	0.00
15	A₂	543	527	0.00
16	A₂	186	180	0.00
17	B₁	925	897	4.51
18	B₁	763	740	92.81
19	B₁	451	437	2.65
20	B₁	287	278	0.01
21	B₂	3192	3094	10.70
22	B₂	3169	3072	2.09
23	B₂	1622	1572	9.38
24	B₂	1471	1426	12.20
25	B₂	1271	1233	4.94
26	B₂	1205	1168	41.89
27	B₂	1106	1073	22.39
28	B₂	847	821	18.37
29	B₂	540	524	3.23
30	B₂	432	419	0.13

Atom	y (Å)	z (Å)
C1	0.702	-0.540
C2	-0.702	-0.540
C3	-1.410	0.666
C4	-0.703	1.880
C5	0.703	1.880
C6	1.410	0.666
F7	1.365	-1.721
F8	-1.365	-1.721
H9	-2.498	0.635
H10	-1.252	2.820
H11	1.252	2.820
H12	2.498	0.635

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4031	2.4320	2.7987	2.4205	1.3993	1.3546	2.3801	3.4082	3.8869	3.4050	2.1464
C2	1.4031		1.3993	2.4205	2.7987	2.4320	2.3801	1.3546	2.1464	3.4050	3.8869	3.4082
C3	2.4320	1.3993		1.4045	2.4372	2.8201	3.6608	2.3882	1.0881	2.1593	3.4242	3.9078
C4	2.7987	2.4205	1.4045		1.4068	2.4372	4.1531	3.6618	2.1840	1.0883	2.1697	3.4347
C5	2.4205	2.7987	2.4372	1.4068		1.4045	3.6618	4.1531	3.4347	2.1697	1.0883	2.1840
C6	1.3993	2.4320	2.8201	2.4372	1.4045		2.3882	3.6608	3.9078	3.4242	2.1593	1.0881
F7	1.3546	2.3801	3.6608	4.1531	3.6618	2.3882		2.7297	4.5245	5.2414	4.5427	2.6145
F8	2.3801	1.3546	2.3882	3.6618	4.1531	3.6608	2.7297		2.6145	4.5427	5.2414	4.5245
H9	3.4082	2.1464	1.0881	2.1840	3.4347	3.9078	4.5245	2.6145		2.5150	4.3400	4.9953
H10	3.8869	3.4050	2.1593	1.0883	2.1697	3.4242	5.2414	4.5427	2.5150		2.5044	4.3400
H11	3.4050	3.8869	3.4242	2.1697	1.0883	2.1593	4.5427	5.2414	4.3400	2.5044		2.5150
H12	2.1464	3.4082	3.9078	3.4347	2.1840	1.0881	2.6145	4.5245	4.9953	4.3400	2.5150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.418	C1	C2	F8	119.319
C1	C6	C5	119.375	C1	C6	H12	118.764
C2	C1	C6	120.418	C2	C1	F7	119.319
C2	C3	C4	119.375	C2	C3	H9	118.764
C3	C2	F8	120.263	C3	C4	C5	120.207
C3	C4	H10	119.508	C4	C3	H9	121.862
C4	C5	C6	120.207	C4	C5	H11	120.285
C5	C4	H10	120.285	C5	C6	H12	121.862
C6	C1	F7	120.263	C6	C5	H11	119.508

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/CEP-121G*

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	0.285
2	C	0.285
3	C	-0.311
4	C	-0.189
5	C	-0.189
6	C	-0.311
7	F	-0.223
8	F	-0.223
9	H	0.223
10	H	0.215
11	H	0.215
12	H	0.223

<r²>	185.160
(<r²>)^1/2	13.607

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)