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	hartrees
Energy at 0K	-430.876675
Energy at 298.15K	-430.881509
Nuclear repulsion energy	347.994762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3099	2.27
2	A₁	3192	3086	8.58
3	A₁	1648	1593	21.99
4	A₁	1546	1494	181.70
5	A₁	1334	1290	0.10
6	A₁	1298	1255	135.54
7	A₁	1179	1139	1.10
8	A₁	1049	1014	6.63
9	A₁	777	752	31.66
10	A₁	585	565	4.67
11	A₁	288	278	0.23
12	A₂	986	953	0.00
13	A₂	867	838	0.00
14	A₂	717	693	0.00
15	A₂	571	552	0.00
16	A₂	190	183	0.00
17	B₁	955	923	5.75
18	B₁	770	744	77.80
19	B₁	467	452	3.25
20	B₁	296	286	0.01
21	B₂	3201	3094	3.71
22	B₂	3181	3075	1.04
23	B₂	1645	1590	7.84
24	B₂	1495	1445	11.52
25	B₂	1293	1249	4.51
26	B₂	1226	1185	37.96
27	B₂	1126	1089	20.03
28	B₂	865	836	19.06
29	B₂	553	534	3.57
30	B₂	444	429	0.08

Atom	y (Å)	z (Å)
C1	0.693	-0.533
C2	-0.693	-0.533
C3	-1.392	0.659
C4	-0.695	1.859
C5	0.695	1.859
C6	1.392	0.659
F7	1.351	-1.703
F8	-1.351	-1.703
H9	-2.472	0.628
H10	-1.240	2.792
H11	1.240	2.792
H12	2.472	0.628

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3860	2.4019	2.7656	2.3922	1.3823	1.3416	2.3545	3.3718	3.8466	3.3705	2.1250
C2	1.3860		1.3823	2.3922	2.7656	2.4019	2.3545	1.3416	2.1250	3.3705	3.8466	3.3718
C3	2.4019	1.3823		1.3876	2.4071	2.7839	3.6194	2.3623	1.0808	2.1388	3.3876	3.8644
C4	2.7656	2.3922	1.3876		1.3896	2.4071	4.1072	3.6215	2.1618	1.0809	2.1479	3.3978
C5	2.3922	2.7656	2.4071	1.3896		1.3876	3.6215	4.1072	3.3978	2.1479	1.0809	2.1618
C6	1.3823	2.4019	2.7839	2.4071	1.3876		2.3623	3.6194	3.8644	3.3876	2.1388	1.0808
F7	1.3416	2.3545	3.6194	4.1072	3.6215	2.3623		2.7011	4.4776	5.1881	4.4967	2.5871
F8	2.3545	1.3416	2.3623	3.6215	4.1072	3.6194	2.7011		2.5871	4.4967	5.1881	4.4776
H9	3.3718	2.1250	1.0808	2.1618	3.3978	3.8644	4.4776	2.5871		2.4906	4.2966	4.9447
H10	3.8466	3.3705	2.1388	1.0809	2.1479	3.3876	5.1881	4.4967	2.4906		2.4790	4.2966
H11	3.3705	3.8466	3.3876	2.1479	1.0809	2.1388	4.4967	5.1881	4.2966	2.4790		2.4906
H12	2.1250	3.3718	3.8644	3.3978	2.1618	1.0808	2.5871	4.4776	4.9447	4.2966	2.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.375	C1	C2	F8	119.348
C1	C6	C5	119.464	C1	C6	H12	118.747
C2	C1	C6	120.375	C2	C1	F7	119.348
C2	C3	C4	119.464	C2	C3	H9	118.747
C3	C2	F8	120.277	C3	C4	C5	120.161
C3	C4	H10	119.579	C4	C3	H9	121.789
C4	C5	C6	120.161	C4	C5	H11	120.260
C5	C4	H10	120.260	C5	C6	H12	121.789
C6	C1	F7	120.277	C6	C5	H11	119.579

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/cc-pVTZ

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	0.210
2	C	0.210
3	C	-0.181
4	C	-0.107
5	C	-0.107
6	C	-0.181
7	F	-0.166
8	F	-0.166
9	H	0.128
10	H	0.117
11	H	0.117
12	H	0.128

<r²>	229.323
(<r²>)^1/2	15.143

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)