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	hartrees
Energy at 0K	-428.559584
Energy at 298.15K	-428.564836
HF Energy	-428.559584
Nuclear repulsion energy	351.555729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3361	3040	2.76
2	A₁	3345	3025	9.71
3	A₁	1791	1620	41.74
4	A₁	1681	1521	219.36
5	A₁	1412	1278	150.31
6	A₁	1309	1184	3.14
7	A₁	1184	1071	0.34
8	A₁	1115	1009	8.69
9	A₁	835	755	34.46
10	A₁	626	566	5.34
11	A₁	314	284	0.36
12	A₂	1116	1009	0.00
13	A₂	974	881	0.00
14	A₂	808	731	0.00
15	A₂	620	561	0.00
16	A₂	210	190	0.00
17	B₁	1071	969	6.33
18	B₁	851	770	95.22
19	B₁	512	464	4.10
20	B₁	326	295	0.00
21	B₂	3355	3035	6.05
22	B₂	3331	3013	1.03
23	B₂	1792	1621	12.45
24	B₂	1612	1458	16.88
25	B₂	1402	1268	9.91
26	B₂	1331	1204	46.56
27	B₂	1205	1090	16.08
28	B₂	925	837	18.71
29	B₂	597	540	5.12
30	B₂	479	433	0.12

Atom	y (Å)	z (Å)
C1	0.689	-0.534
C2	-0.689	-0.534
C3	-1.386	0.649
C4	-0.690	1.845
C5	0.690	1.845
C6	1.386	0.649
F7	1.331	-1.683
F8	-1.331	-1.683
H9	-2.457	0.621
H10	-1.230	2.771
H11	1.230	2.771
H12	2.457	0.621

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3771	2.3879	2.7495	2.3787	1.3734	1.3170	2.3241	3.3512	3.8217	3.3492	2.1125
C2	1.3771		1.3734	2.3787	2.7495	2.3879	2.3241	1.3170	2.1125	3.3492	3.8217	3.3512
C3	2.3879	1.3734		1.3828	2.3956	2.7712	3.5810	2.3333	1.0721	2.1275	3.3681	3.8430
C4	2.7495	2.3787	1.3828		1.3808	2.3956	4.0663	3.5858	2.1493	1.0722	2.1323	3.3773
C5	2.3787	2.7495	2.3956	1.3808		1.3828	3.5858	4.0663	3.3773	2.1323	1.0722	2.1493
C6	1.3734	2.3879	2.7712	2.3956	1.3828		2.3333	3.5810	3.8430	3.3681	2.1275	1.0721
F7	1.3170	2.3241	3.5810	4.0663	3.5858	2.3333		2.6630	4.4345	5.1385	4.4556	2.5646
F8	2.3241	1.3170	2.3333	3.5858	4.0663	3.5810	2.6630		2.5646	4.4556	5.1385	4.4345
H9	3.3512	2.1125	1.0721	2.1493	3.3773	3.8430	4.4345	2.5646		2.4757	4.2686	4.9147
H10	3.8217	3.3492	2.1275	1.0722	2.1323	3.3681	5.1385	4.4556	2.4757		2.4603	4.2686
H11	3.3492	3.8217	3.3681	2.1323	1.0722	2.1275	4.4556	5.1385	4.2686	2.4603		2.4757
H12	2.1125	3.3512	3.8430	3.3773	2.1493	1.0721	2.5646	4.4345	4.9147	4.2686	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.500	C1	C2	F8	119.222
C1	C6	C5	119.320	C1	C6	H12	118.982
C2	C1	C6	120.500	C2	C1	F7	119.222
C2	C3	C4	119.320	C2	C3	H9	118.982
C3	C2	F8	120.277	C3	C4	C5	120.180
C3	C4	H10	119.595	C4	C3	H9	121.698
C4	C5	C6	120.180	C4	C5	H11	120.226
C5	C4	H10	120.226	C5	C6	H12	121.698
C6	C1	F7	120.277	C6	C5	H11	119.595

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/daug-cc-pVTZ

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	1.658
2	C	1.658
3	C	-1.125
4	C	-0.564
5	C	-0.564
6	C	-1.125
7	F	-1.125
8	F	-1.125
9	H	0.640
10	H	0.516
11	H	0.516
12	H	0.640

<r²>	225.552
(<r²>)^1/2	15.018

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)