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	hartrees
Energy at 0K	-428.548223
Energy at 298.15K	-428.553368
HF Energy	-428.548223
Nuclear repulsion energy	351.293997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3061	2.53
2	A₁	3353	3047	9.10
3	A₁	1792	1628	41.09
4	A₁	1681	1528	216.08
5	A₁	1412	1283	146.00
6	A₁	1310	1190	2.56
7	A₁	1187	1078	0.43
8	A₁	1118	1016	9.31
9	A₁	836	760	38.59
10	A₁	629	571	5.21
11	A₁	316	287	0.46
12	A₂	1050	954	0.00
13	A₂	931	846	0.00
14	A₂	702	637	0.00
15	A₂	534	485	0.00
16	A₂	204	185	0.00
17	B₁	1044	948	5.05
18	B₁	847	769	100.66
19	B₁	505	459	3.56
20	B₁	322	293	0.01
21	B₂	3363	3056	4.50
22	B₂	3340	3035	1.19
23	B₂	1793	1629	10.90
24	B₂	1613	1466	17.24
25	B₂	1405	1276	8.73
26	B₂	1334	1212	50.27
27	B₂	1208	1097	18.69
28	B₂	927	842	20.27
29	B₂	600	545	4.95
30	B₂	481	437	0.23

Atom	y (Å)	z (Å)
C1	0.683	-0.530
C2	-0.683	-0.530
C3	-1.381	0.648
C4	-0.690	1.840
C5	0.690	1.840
C6	1.381	0.648
F7	1.330	-1.681
F8	-1.330	-1.681
H9	-2.452	0.615
H10	-1.231	2.765
H11	1.231	2.765
H12	2.452	0.615

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3656	2.3762	2.7387	2.3697	1.3689	1.3210	2.3190	3.3375	3.8106	3.3403	2.1074
C2	1.3656		1.3689	2.3697	2.7387	2.3762	2.3190	1.3210	2.1074	3.3403	3.8106	3.3375
C3	2.3762	1.3689		1.3781	2.3901	2.7625	3.5742	2.3295	1.0717	2.1229	3.3629	3.8338
C4	2.7387	2.3697	1.3781		1.3803	2.3901	4.0596	3.5789	2.1464	1.0719	2.1326	3.3730
C5	2.3697	2.7387	2.3901	1.3803		1.3781	3.5789	4.0596	3.3730	2.1326	1.0719	2.1464
C6	1.3689	2.3762	2.7625	2.3901	1.3781		2.3295	3.5742	3.8338	3.3629	2.1229	1.0717
F7	1.3210	2.3190	3.5742	4.0596	3.5789	2.3295		2.6602	4.4248	5.1315	4.4476	2.5555
F8	2.3190	1.3210	2.3295	3.5789	4.0596	3.5742	2.6602		2.5555	4.4476	5.1315	4.4248
H9	3.3375	2.1074	1.0717	2.1464	3.3730	3.8338	4.4248	2.5555		2.4731	4.2655	4.9049
H10	3.8106	3.3403	2.1229	1.0719	2.1326	3.3629	5.1315	4.4476	2.4731		2.4626	4.2655
H11	3.3403	3.8106	3.3629	2.1326	1.0719	2.1229	4.4476	5.1315	4.2655	2.4626		2.4731
H12	2.1074	3.3375	3.8338	3.3730	2.1464	1.0717	2.5555	4.4248	4.9049	4.2655	2.4731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.677	C1	C2	F8	119.341
C1	C6	C5	119.227	C1	C6	H12	118.912
C2	C1	C6	120.677	C2	C1	F7	119.341
C2	C3	C4	119.227	C2	C3	H9	118.912
C3	C2	F8	119.982	C3	C4	C5	120.096
C3	C4	H10	119.584	C4	C3	H9	121.861
C4	C5	C6	120.096	C4	C5	H11	120.320
C5	C4	H10	120.320	C5	C6	H12	121.861
C6	C1	F7	119.982	C6	C5	H11	119.584

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/TZVP

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	0.206
2	C	0.206
3	C	-0.138
4	C	-0.114
5	C	-0.114
6	C	-0.138
7	F	-0.229
8	F	-0.229
9	H	0.146
10	H	0.129
11	H	0.129
12	H	0.146

<r²>	225.948
(<r²>)^1/2	15.032

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)