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	hartrees
Energy at 0K	-430.548139
Energy at 298.15K	-430.552864
Nuclear repulsion energy	347.413359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3098	1.79
2	A₁	3224	3084	11.35
3	A₁	1676	1604	25.03
4	A₁	1572	1504	190.94
5	A₁	1378	1318	1.12
6	A₁	1327	1270	103.89
7	A₁	1184	1133	0.69
8	A₁	1059	1013	6.06
9	A₁	787	753	28.58
10	A₁	581	555	3.28
11	A₁	280	268	0.24
12	A₂	970	928	0.00
13	A₂	852	815	0.00
14	A₂	678	649	0.00
15	A₂	561	537	0.00
16	A₂	190	182	0.00
17	B₁	935	895	6.07
18	B₁	765	732	77.66
19	B₁	463	443	1.68
20	B₁	298	285	0.01
21	B₂	3234	3094	5.31
22	B₂	3211	3072	1.37
23	B₂	1679	1606	7.83
24	B₂	1508	1443	11.88
25	B₂	1302	1246	10.47
26	B₂	1247	1193	31.09
27	B₂	1133	1084	18.89
28	B₂	861	824	14.69
29	B₂	552	528	3.01
30	B₂	441	422	0.16

Atom	y (Å)	z (Å)
C1	0.695	-0.536
C2	-0.695	-0.536
C3	-1.396	0.659
C4	-0.697	1.864
C5	0.697	1.864
C6	1.396	0.659
F7	1.349	-1.705
F8	-1.349	-1.705
H9	-2.480	0.627
H10	-1.245	2.801
H11	1.245	2.801
H12	2.480	0.627

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3896	2.4083	2.7744	2.4001	1.3860	1.3396	2.3547	3.3814	3.8601	3.3824	2.1310
C2	1.3896		1.3860	2.4001	2.7744	2.4083	2.3547	1.3396	2.1310	3.3824	3.8601	3.3814
C3	2.4083	1.3860		1.3923	2.4145	2.7913	3.6229	2.3649	1.0851	2.1469	3.3998	3.8760
C4	2.7744	2.4001	1.3923		1.3941	2.4145	4.1139	3.6279	2.1701	1.0856	2.1563	3.4095
C5	2.4001	2.7744	2.4145	1.3941		1.3923	3.6279	4.1139	3.4095	2.1563	1.0856	2.1701
C6	1.3860	2.4083	2.7913	2.4145	1.3923		2.3649	3.6229	3.8760	3.3998	2.1469	1.0851
F7	1.3396	2.3547	3.6229	4.1139	3.6279	2.3649		2.6987	4.4838	5.1995	4.5073	2.5918
F8	2.3547	1.3396	2.3649	3.6279	4.1139	3.6229	2.6987		2.5918	4.5073	5.1995	4.4838
H9	3.3814	2.1310	1.0851	2.1701	3.4095	3.8760	4.4838	2.5918		2.5005	4.3131	4.9605
H10	3.8601	3.3824	2.1469	1.0856	2.1563	3.3998	5.1995	4.5073	2.5005		2.4897	4.3131
H11	3.3824	3.8601	3.3998	2.1563	1.0856	2.1469	4.5073	5.1995	4.3131	2.4897		2.5005
H12	2.1310	3.3814	3.8760	3.4095	2.1701	1.0851	2.5918	4.4838	4.9605	4.3131	2.5005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.377	C1	C2	F8	119.250
C1	C6	C5	119.507	C1	C6	H12	118.665
C2	C1	C6	120.377	C2	C1	F7	119.250
C2	C3	C4	119.507	C2	C3	H9	118.665
C3	C2	F8	120.373	C3	C4	C5	120.117
C3	C4	H10	119.578	C4	C3	H9	121.828
C4	C5	C6	120.117	C4	C5	H11	120.305
C5	C4	H10	120.305	C5	C6	H12	121.828
C6	C1	F7	120.373	C6	C5	H11	119.578

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3PW91/6-31G*

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	0.321
2	C	0.321
3	C	-0.239
4	C	-0.164
5	C	-0.164
6	C	-0.239
7	F	-0.283
8	F	-0.283
9	H	0.190
10	H	0.175
11	H	0.175
12	H	0.190

<r²>	229.153
(<r²>)^1/2	15.138

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)