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	hartrees
Energy at 0K	-430.539055
Energy at 298.15K	-430.544368
HF Energy	-430.736067
Nuclear repulsion energy	348.050223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3101	2.93
2	A₁	3198	3086	9.13
3	A₁	1646	1588	24.67
4	A₁	1549	1495	189.17
5	A₁	1340	1293	0.10
6	A₁	1316	1270	104.25
7	A₁	1174	1133	0.79
8	A₁	1047	1011	4.74
9	A₁	780	753	25.45
10	A₁	581	560	3.23
11	A₁	283	273	0.25
12	A₂	962	928	0.00
13	A₂	869	839	0.00
14	A₂	704	679	0.00
15	A₂	568	548	0.00
16	A₂	191	185	0.00
17	B₁	933	900	5.13
18	B₁	775	747	58.79
19	B₁	469	452	1.49
20	B₁	300	290	0.02
21	B₂	3207	3095	5.56
22	B₂	3187	3075	0.81
23	B₂	1646	1589	7.10
24	B₂	1488	1436	11.63
25	B₂	1284	1239	13.07
26	B₂	1232	1189	25.50
27	B₂	1122	1083	16.57
28	B₂	861	831	14.93
29	B₂	552	533	3.01
30	B₂	441	426	0.17

Atom	y (Å)	z (Å)
C1	0.694	-0.537
C2	-0.694	-0.537
C3	-1.394	0.658
C4	-0.696	1.861
C5	0.696	1.861
C6	1.394	0.658
F7	1.346	-1.702
F8	-1.346	-1.702
H9	-2.477	0.626
H10	-1.243	2.797
H11	1.243	2.797
H12	2.477	0.626

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3889	2.4068	2.7725	2.3985	1.3853	1.3350	2.3497	3.3783	3.8564	3.3792	2.1285
C2	1.3889		1.3853	2.3985	2.7725	2.4068	2.3497	1.3350	2.1285	3.3792	3.8564	3.3783
C3	2.4068	1.3853		1.3910	2.4123	2.7890	3.6170	2.3611	1.0834	2.1443	3.3958	3.8721
C4	2.7725	2.3985	1.3910		1.3927	2.4123	4.1074	3.6224	2.1679	1.0839	2.1534	3.4059
C5	2.3985	2.7725	2.4123	1.3927		1.3910	3.6224	4.1074	3.4059	2.1534	1.0839	2.1679
C6	1.3853	2.4068	2.7890	2.4123	1.3910		2.3611	3.6170	3.8721	3.3958	2.1443	1.0834
F7	1.3350	2.3497	3.6170	4.1074	3.6224	2.3611		2.6920	4.4763	5.1912	4.5007	2.5882
F8	2.3497	1.3350	2.3611	3.6224	4.1074	3.6170	2.6920		2.5882	4.5007	5.1912	4.4763
H9	3.3783	2.1285	1.0834	2.1679	3.4059	3.8721	4.4763	2.5882		2.4980	4.3079	4.9549
H10	3.8564	3.3792	2.1443	1.0839	2.1534	3.3958	5.1912	4.5007	2.4980		2.4860	4.3079
H11	3.3792	3.8564	3.3958	2.1534	1.0839	2.1443	4.5007	5.1912	4.3079	2.4860		2.4980
H12	2.1285	3.3783	3.8721	3.4059	2.1679	1.0834	2.5882	4.4763	4.9549	4.3079	2.4980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.347	C1	C2	F8	119.020
C1	C6	C5	119.475	C1	C6	H12	118.696
C2	C1	C6	120.347	C2	C1	F7	119.020
C2	C3	C4	119.475	C2	C3	H9	118.696
C3	C2	F8	120.634	C3	C4	C5	120.178
C3	C4	H10	119.570	C4	C3	H9	121.829
C4	C5	C6	120.178	C4	C5	H11	120.252
C5	C4	H10	120.252	C5	C6	H12	121.829
C6	C1	F7	120.634	C6	C5	H11	119.570

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: G4

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	0.172
2	C	0.172
3	C	-0.232
4	C	-0.103
5	C	-0.103
6	C	-0.232
7	F	-0.064
8	F	-0.064
9	H	0.120
10	H	0.108
11	H	0.108
12	H	0.120

<r²>	228.626
(<r²>)^1/2	15.120

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)