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	hartrees
Energy at 0K	-427.885789
Energy at 298.15K	-427.890557
Nuclear repulsion energy	343.352517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3142	0.66
2	A₁	3153	3124	7.15
3	A₁	1583	1568	16.66
4	A₁	1523	1509	131.72
5	A₁	1336	1324	0.03
6	A₁	1302	1291	51.93
7	A₁	1186	1175	0.50
8	A₁	1033	1023	5.52
9	A₁	759	752	16.19
10	A₁	584	578	2.77
11	A₁	267	265	0.27
12	A₂	987	978	0.00
13	A₂	872	864	0.00
14	A₂	749	742	0.00
15	A₂	574	569	0.00
16	A₂	187	186	0.00
17	B₁	955	946	13.56
18	B₁	762	756	100.45
19	B₁	479	475	5.54
20	B₁	304	301	0.13
21	B₂	3164	3135	2.13
22	B₂	3140	3112	0.92
23	B₂	1601	1587	3.80
24	B₂	1464	1451	10.17
25	B₂	1283	1271	5.78
26	B₂	1227	1216	13.97
27	B₂	1115	1104	17.00
28	B₂	866	858	11.51
29	B₂	535	530	1.68
30	B₂	428	425	0.26

Atom	y (Å)	z (Å)
C1	0.703	-0.541
C2	-0.703	-0.541
C3	-1.398	0.672
C4	-0.702	1.889
C5	0.702	1.889
C6	1.398	0.672
F7	1.376	-1.732
F8	-1.376	-1.732
H9	-2.488	0.642
H10	-1.253	2.831
H11	1.253	2.831
H12	2.488	0.642

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4063	2.4258	2.8064	2.4295	1.3977	1.3685	2.3965	3.4031	3.8986	3.4167	2.1411
C2	1.4063		1.3977	2.4295	2.8064	2.4258	2.3965	1.3685	2.1411	3.4167	3.8986	3.4031
C3	2.4258	1.3977		1.4016	2.4263	2.7953	3.6709	2.4046	1.0905	2.1640	3.4190	3.8855
C4	2.8064	2.4295	1.4016		1.4033	2.4263	4.1748	3.6833	2.1780	1.0922	2.1704	3.4243
C5	2.4295	2.8064	2.4263	1.4033		1.4016	3.6833	4.1748	3.4243	2.1704	1.0922	2.1780
C6	1.3977	2.4258	2.7953	2.4263	1.4016		2.4046	3.6709	3.8855	3.4190	2.1640	1.0905
F7	1.3685	2.3965	3.6709	4.1748	3.6833	2.4046		2.7523	4.5352	5.2670	4.5653	2.6219
F8	2.3965	1.3685	2.4046	3.6833	4.1748	3.6709	2.7523		2.6219	4.5653	5.2670	4.5352
H9	3.4031	2.1411	1.0905	2.1780	3.4243	3.8855	4.5352	2.6219		2.5131	4.3345	4.9755
H10	3.8986	3.4167	2.1640	1.0922	2.1704	3.4190	5.2670	4.5653	2.5131		2.5068	4.3345
H11	3.4167	3.8986	3.4190	2.1704	1.0922	2.1640	4.5653	5.2670	4.3345	2.5068		2.5131
H12	2.1411	3.4031	3.8855	3.4243	2.1780	1.0905	2.6219	4.5352	4.9755	4.3345	2.5131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.793	C1	C2	F8	119.459
C1	C6	C5	120.433	C1	C6	H12	118.221
C2	C1	C6	119.793	C2	C1	F7	119.459
C2	C3	C4	120.433	C2	C3	H9	118.221
C3	C2	F8	120.747	C3	C4	C5	119.774
C3	C4	H10	119.884	C4	C3	H9	121.346
C4	C5	C6	119.774	C4	C5	H11	120.342
C5	C4	H10	120.342	C5	C6	H12	121.346
C6	C1	F7	120.747	C6	C5	H11	119.884

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBEPBE/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	-0.231
4	C	-0.201
5	C	-0.201
6	C	-0.231
7	F	-0.244
8	F	-0.244
9	H	0.228
10	H	0.210
11	H	0.210
12	H	0.228

<r²>	234.474
(<r²>)^1/2	15.313

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)