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	hartrees
Energy at 0K	-424.973238
Energy at 298.15K	-424.977486
Nuclear repulsion energy	340.022631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3478	3104	6.85
2	A₁	3459	3087	0.21
3	A₁	1694	1512	0.34
4	A₁	1624	1450	116.98
5	A₁	1399	1249	30.50
6	A₁	1303	1163	6.26
7	A₁	1240	1106	0.00
8	A₁	1100	982	0.25
9	A₁	792	706	2.31
10	A₁	593	529	0.79
11	A₁	259	231	0.20
12	A₂	1039	927	0.00
13	A₂	901	804	0.00
14	A₂	726	648	0.00
15	A₂	560	500	0.00
16	A₂	183	163	0.00
17	B₁	991	885	3.09
18	B₁	796	710	36.48
19	B₁	463	413	0.48
20	B₁	293	262	0.01
21	B₂	3467	3094	13.53
22	B₂	3451	3080	1.06
23	B₂	1736	1549	9.35
24	B₂	1578	1409	21.64
25	B₂	1395	1245	8.07
26	B₂	1299	1159	2.23
27	B₂	1178	1051	3.88
28	B₂	895	799	3.88
29	B₂	541	483	1.72
30	B₂	435	388	0.36

Atom	y (Å)	z (Å)
C1	0.724	-0.556
C2	-0.724	-0.556
C3	-1.420	0.686
C4	-0.707	1.903
C5	0.707	1.903
C6	1.420	0.686
F7	1.407	-1.747
F8	-1.407	-1.747
H9	-2.517	0.674
H10	-1.255	2.853
H11	1.255	2.853
H12	2.517	0.674

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4472	2.4773	2.8440	2.4584	1.4237	1.3741	2.4416	3.4661	3.9409	3.4494	2.1745
C2	1.4472		1.4237	2.4584	2.8440	2.4773	2.4416	1.3741	2.1745	3.4494	3.9409	3.4661
C3	2.4773	1.4237		1.4104	2.4499	2.8400	3.7304	2.4337	1.0971	2.1729	3.4422	3.9370
C4	2.8440	2.4584	1.4104		1.4130	2.4499	4.2181	3.7169	2.1880	1.0969	2.1793	3.4497
C5	2.4584	2.8440	2.4499	1.4130		1.4104	3.7169	4.2181	3.4497	2.1793	1.0969	2.1880
C6	1.4237	2.4773	2.8400	2.4499	1.4104		2.4337	3.7304	3.9370	3.4422	2.1729	1.0971
F7	1.3741	2.4416	3.7304	4.2181	3.7169	2.4337		2.8146	4.6114	5.3150	4.6027	2.6638
F8	2.4416	1.3741	2.4337	3.7169	4.2181	3.7304	2.8146		2.6638	4.6027	5.3150	4.6114
H9	3.4661	2.1745	1.0971	2.1880	3.4497	3.9370	4.6114	2.6638		2.5177	4.3558	5.0340
H10	3.9409	3.4494	2.1729	1.0969	2.1793	3.4422	5.3150	4.6027	2.5177		2.5097	4.3558
H11	3.4494	3.9409	3.4422	2.1793	1.0969	2.1729	4.6027	5.3150	4.3558	2.5097		2.5177
H12	2.1745	3.4661	3.9370	3.4497	2.1880	1.0971	2.6638	4.6114	5.0340	4.3558	2.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.284	C1	C2	F8	119.840
C1	C6	C5	120.326	C1	C6	H12	118.660
C2	C1	C6	119.284	C2	C1	F7	119.840
C2	C3	C4	120.326	C2	C3	H9	118.660
C3	C2	F8	120.876	C3	C4	C5	120.390
C3	C4	H10	119.616	C4	C3	H9	121.014
C4	C5	C6	120.390	C4	C5	H11	119.994
C5	C4	H10	119.994	C5	C6	H12	121.014
C6	C1	F7	120.876	C6	C5	H11	119.616

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/STO-3G

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	0.075
2	C	0.075
3	C	-0.099
4	C	-0.083
5	C	-0.083
6	C	-0.099
7	F	-0.059
8	F	-0.059
9	H	0.085
10	H	0.081
11	H	0.081
12	H	0.085

<r²>	236.465
(<r²>)^1/2	15.377

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)