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	hartrees
Energy at 0K	-428.584274
Energy at 298.15K	-428.589546
Nuclear repulsion energy	351.699906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3360	3052	3.14
2	A₁	3344	3037	10.22
3	A₁	1792	1628	40.39
4	A₁	1681	1527	217.84
5	A₁	1412	1282	149.24
6	A₁	1309	1189	3.02
7	A₁	1181	1073	0.45
8	A₁	1116	1014	8.36
9	A₁	835	759	35.12
10	A₁	627	569	5.16
11	A₁	314	285	0.36
12	A₂	1102	1001	0.00
13	A₂	971	882	0.00
14	A₂	801	727	0.00
15	A₂	620	563	0.00
16	A₂	210	191	0.00
17	B₁	1068	971	6.76
18	B₁	852	774	93.54
19	B₁	514	467	3.86
20	B₁	327	297	0.00
21	B₂	3354	3046	6.67
22	B₂	3330	3025	1.07
23	B₂	1793	1629	10.93
24	B₂	1613	1465	17.49
25	B₂	1403	1274	9.64
26	B₂	1331	1209	46.94
27	B₂	1206	1095	16.28
28	B₂	925	840	19.19
29	B₂	598	543	4.95
30	B₂	480	436	0.15

Atom	y (Å)	z (Å)
C1	0.683	-0.530
C2	-0.683	-0.530
C3	-1.380	0.647
C4	-0.690	1.838
C5	0.690	1.838
C6	1.380	0.647
F7	1.329	-1.679
F8	-1.329	-1.679
H9	-2.450	0.615
H10	-1.230	2.763
H11	1.230	2.763
H12	2.450	0.615

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3654	2.3752	2.7370	2.3682	1.3683	1.3184	2.3165	3.3356	3.8076	3.3377	2.1060
C2	1.3654		1.3683	2.3682	2.7370	2.3752	2.3165	1.3184	2.1060	3.3377	3.8076	3.3356
C3	2.3752	1.3683		1.3769	2.3881	2.7607	3.5708	2.3270	1.0705	2.1208	3.3597	3.8308
C4	2.7370	2.3682	1.3769		1.3790	2.3881	4.0553	3.5751	2.1440	1.0706	2.1302	3.3697
C5	2.3682	2.7370	2.3881	1.3790		1.3769	3.5751	4.0553	3.3697	2.1302	1.0706	2.1440
C6	1.3683	2.3752	2.7607	2.3881	1.3769		2.3270	3.5708	3.8308	3.3597	2.1208	1.0705
F7	1.3184	2.3165	3.5708	4.0553	3.5751	2.3270		2.6571	4.4208	5.1259	4.4430	2.5538
F8	2.3165	1.3184	2.3270	3.5751	4.0553	3.5708	2.6571		2.5538	4.4430	5.1259	4.4208
H9	3.3356	2.1060	1.0705	2.1440	3.3697	3.8308	4.4208	2.5538		2.4703	4.2609	4.9006
H10	3.8076	3.3377	2.1208	1.0706	2.1302	3.3597	5.1259	4.4430	2.4703		2.4595	4.2609
H11	3.3377	3.8076	3.3597	2.1302	1.0706	2.1208	4.4430	5.1259	4.2609	2.4595		2.4703
H12	2.1060	3.3356	3.8308	3.3697	2.1440	1.0705	2.5538	4.4208	4.9006	4.2609	2.4703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.655	C1	C2	F8	119.334
C1	C6	C5	119.232	C1	C6	H12	118.930
C2	C1	C6	120.655	C2	C1	F7	119.334
C2	C3	C4	119.232	C2	C3	H9	118.930
C3	C2	F8	120.012	C3	C4	C5	120.113
C3	C4	H10	119.583	C4	C3	H9	121.837
C4	C5	C6	120.113	C4	C5	H11	120.304
C5	C4	H10	120.304	C5	C6	H12	121.837
C6	C1	F7	120.012	C6	C5	H11	119.583

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/cc-pVQZ

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	0.335
2	C	0.335
3	C	-0.258
4	C	-0.137
5	C	-0.137
6	C	-0.258
7	F	-0.287
8	F	-0.287
9	H	0.186
10	H	0.160
11	H	0.160
12	H	0.186

<r²>	225.313
(<r²>)^1/2	15.010

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)