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	hartrees
Energy at 0K	-428.572582
Energy at 298.15K	-428.577835
HF Energy	-428.572582
Nuclear repulsion energy	351.574402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3363	3048	3.15
2	A₁	3347	3033	10.05
3	A₁	1793	1625	39.27
4	A₁	1683	1526	221.64
5	A₁	1414	1281	145.77
6	A₁	1310	1187	3.46
7	A₁	1185	1074	0.55
8	A₁	1116	1011	8.62
9	A₁	836	757	35.56
10	A₁	627	568	4.99
11	A₁	314	284	0.37
12	A₂	1095	993	0.00
13	A₂	966	876	0.00
14	A₂	793	719	0.00
15	A₂	618	560	0.00
16	A₂	210	190	0.00
17	B₁	1066	966	6.46
18	B₁	851	771	95.58
19	B₁	513	465	4.02
20	B₁	327	296	0.00
21	B₂	3357	3042	6.42
22	B₂	3333	3021	1.07
23	B₂	1794	1626	10.95
24	B₂	1614	1463	17.06
25	B₂	1403	1272	9.81
26	B₂	1332	1207	47.33
27	B₂	1205	1092	16.60
28	B₂	925	838	19.15
29	B₂	598	542	4.81
30	B₂	479	434	0.18

Atom	y (Å)	z (Å)
C1	0.685	-0.529
C2	-0.685	-0.529
C3	-1.384	0.648
C4	-0.689	1.840
C5	0.689	1.840
C6	1.384	0.648
F7	1.329	-1.682
F8	-1.329	-1.682
H9	-2.455	0.617
H10	-1.228	2.765
H11	1.228	2.765
H12	2.455	0.617

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3705	2.3806	2.7380	2.3681	1.3684	1.3207	2.3213	3.3424	3.8089	3.3380	2.1078
C2	1.3705		1.3684	2.3681	2.7380	2.3806	2.3213	1.3207	2.1078	3.3380	3.8089	3.3424
C3	2.3806	1.3684		1.3799	2.3916	2.7689	3.5764	2.3299	1.0708	2.1230	3.3626	3.8394
C4	2.7380	2.3681	1.3799		1.3780	2.3916	4.0586	3.5788	2.1479	1.0709	2.1286	3.3733
C5	2.3681	2.7380	2.3916	1.3780		1.3799	3.5788	4.0586	3.3733	2.1286	1.0709	2.1479
C6	1.3684	2.3806	2.7689	2.3916	1.3799		2.3299	3.5764	3.8394	3.3626	2.1230	1.0708
F7	1.3207	2.3213	3.5764	4.0586	3.5788	2.3299		2.6589	4.4275	5.1295	4.4476	2.5589
F8	2.3213	1.3207	2.3299	3.5788	4.0586	3.5764	2.6589		2.5589	4.4476	5.1295	4.4275
H9	3.3424	2.1078	1.0708	2.1479	3.3733	3.8394	4.4275	2.5589		2.4740	4.2636	4.9097
H10	3.8089	3.3380	2.1230	1.0709	2.1286	3.3626	5.1295	4.4476	2.4740		2.4559	4.2636
H11	3.3380	3.8089	3.3626	2.1286	1.0709	2.1230	4.4476	5.1295	4.2636	2.4559		2.4740
H12	2.1078	3.3424	3.8394	3.3733	2.1479	1.0708	2.5589	4.4275	4.9097	4.2636	2.4740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.727	C1	C2	F8	119.195
C1	C6	C5	119.010	C1	C6	H12	119.065
C2	C1	C6	120.727	C2	C1	F7	119.195
C2	C3	C4	119.010	C2	C3	H9	119.065
C3	C2	F8	120.078	C3	C4	C5	120.263
C3	C4	H10	119.522	C4	C3	H9	121.925
C4	C5	C6	120.263	C4	C5	H11	120.215
C5	C4	H10	120.215	C5	C6	H12	121.925
C6	C1	F7	120.078	C6	C5	H11	119.522

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: HF/Def2TZVPP

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	0.261
2	C	0.261
3	C	-0.103
4	C	-0.095
5	C	-0.095
6	C	-0.103
7	F	-0.264
8	F	-0.264
9	H	0.102
10	H	0.099
11	H	0.099
12	H	0.102

<r²>	225.443
(<r²>)^1/2	15.015

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)