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	hartrees
Energy at 0K	-430.575319
Energy at 298.15K	-430.580104
HF Energy	-430.575319
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3095	1.73
2	A₁	3248	3081	11.22
3	A₁	1698	1610	23.99
4	A₁	1586	1504	196.89
5	A₁	1355	1285	0.52
6	A₁	1335	1266	104.44
7	A₁	1197	1135	0.58
8	A₁	1065	1010	6.20
9	A₁	793	752	30.11
10	A₁	587	556	3.60
11	A₁	286	271	0.25
12	A₂	991	940	0.00
13	A₂	861	817	0.00
14	A₂	690	655	0.00
15	A₂	567	538	0.00
16	A₂	191	181	0.00
17	B₁	950	901	5.27
18	B₁	775	735	81.54
19	B₁	465	441	1.91
20	B₁	302	286	0.02
21	B₂	3259	3091	5.15
22	B₂	3235	3069	1.47
23	B₂	1700	1612	7.60
24	B₂	1523	1445	12.70
25	B₂	1311	1244	11.00
26	B₂	1256	1192	31.78
27	B₂	1142	1083	18.45
28	B₂	868	823	15.05
29	B₂	556	527	3.30
30	B₂	447	424	0.16

Atom	y (Å)	z (Å)
C1	0.695	-0.533
C2	-0.695	-0.533
C3	-1.397	0.658
C4	-0.696	1.861
C5	0.696	1.861
C6	1.397	0.658
F7	1.345	-1.704
F8	-1.345	-1.704
H9	-2.481	0.626
H10	-1.242	2.798
H11	1.242	2.798
H12	2.481	0.626

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3894	2.4076	2.7689	2.3945	1.3833	1.3393	2.3516	3.3812	3.8536	3.3764	2.1301
C2	1.3894		1.3833	2.3945	2.7689	2.4076	2.3516	1.3393	2.1301	3.3764	3.8536	3.3812
C3	2.4076	1.3833		1.3927	2.4142	2.7949	3.6195	2.3631	1.0844	2.1460	3.3978	3.8790
C4	2.7689	2.3945	1.3927		1.3914	2.4142	4.1079	3.6240	2.1710	1.0847	2.1521	3.4086
C5	2.3945	2.7689	2.4142	1.3914		1.3927	3.6240	4.1079	3.4086	2.1521	1.0847	2.1710
C6	1.3833	2.4076	2.7949	2.4142	1.3927		2.3631	3.6195	3.8790	3.3978	2.1460	1.0844
F7	1.3393	2.3516	3.6195	4.1079	3.6240	2.3631		2.6894	4.4801	5.1926	4.5040	2.5932
F8	2.3516	1.3393	2.3631	3.6240	4.1079	3.6195	2.6894		2.5932	4.5040	5.1926	4.4801
H9	3.3812	2.1301	1.0844	2.1710	3.4086	3.8790	4.4801	2.5932		2.5011	4.3102	4.9628
H10	3.8536	3.3764	2.1460	1.0847	2.1521	3.3978	5.1926	4.5040	2.5011		2.4830	4.3102
H11	3.3764	3.8536	3.3978	2.1521	1.0847	2.1460	4.5040	5.1926	4.3102	2.4830		2.5011
H12	2.1301	3.3812	3.8790	3.4086	2.1710	1.0844	2.5932	4.4801	4.9628	4.3102	2.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.532	C1	C2	F8	119.035
C1	C6	C5	119.210	C1	C6	H12	118.855
C2	C1	C6	120.532	C2	C1	F7	119.035
C2	C3	C4	119.210	C2	C3	H9	118.855
C3	C2	F8	120.433	C3	C4	C5	120.258
C3	C4	H10	119.531	C4	C3	H9	121.935
C4	C5	C6	120.258	C4	C5	H11	120.211
C5	C4	H10	120.211	C5	C6	H12	121.935
C6	C1	F7	120.433	C6	C5	H11	119.531

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: wB97X-D/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	0.324
2	C	0.324
3	C	-0.243
4	C	-0.168
5	C	-0.168
6	C	-0.243
7	F	-0.289
8	F	-0.289
9	H	0.195
10	H	0.180
11	H	0.180
12	H	0.195

<r²>	228.527
(<r²>)^1/2	15.117

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)