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	hartrees
Energy at 0K	-430.895851
Energy at 298.15K	-430.900647
HF Energy	-430.895851
Nuclear repulsion energy	347.938980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3090	1.71
2	A₁	3196	3077	8.06
3	A₁	1649	1587	21.72
4	A₁	1545	1487	181.31
5	A₁	1336	1286	0.06
6	A₁	1296	1247	143.19
7	A₁	1178	1134	1.22
8	A₁	1049	1010	6.87
9	A₁	777	748	33.61
10	A₁	584	562	4.85
11	A₁	289	278	0.23
12	A₂	973	937	0.00
13	A₂	861	829	0.00
14	A₂	706	680	0.00
15	A₂	567	546	0.00
16	A₂	189	182	0.00
17	B₁	951	915	5.14
18	B₁	768	740	80.11
19	B₁	466	448	3.61
20	B₁	294	283	0.02
21	B₂	3205	3085	2.86
22	B₂	3185	3066	1.08
23	B₂	1644	1582	8.37
24	B₂	1495	1439	11.15
25	B₂	1293	1244	3.61
26	B₂	1221	1176	40.53
27	B₂	1125	1083	21.40
28	B₂	864	832	19.59
29	B₂	553	532	3.69
30	B₂	444	428	0.07

Atom	y (Å)	z (Å)
C1	0.694	-0.531
C2	-0.694	-0.531
C3	-1.396	0.659
C4	-0.695	1.860
C5	0.695	1.860
C6	1.396	0.659
F7	1.349	-1.705
F8	-1.349	-1.705
H9	-2.476	0.628
H10	-1.239	2.794
H11	1.239	2.794
H12	2.476	0.628

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3878	2.4049	2.7650	2.3910	1.3817	1.3440	2.3559	3.3756	3.8458	3.3693	2.1264
C2	1.3878		1.3817	2.3910	2.7650	2.4049	2.3559	1.3440	2.1264	3.3693	3.8458	3.3756
C3	2.4049	1.3817		1.3905	2.4110	2.7916	3.6223	2.3642	1.0809	2.1406	3.3908	3.8722
C4	2.7650	2.3910	1.3905		1.3896	2.4110	4.1089	3.6241	2.1657	1.0808	2.1472	3.4018
C5	2.3910	2.7650	2.4110	1.3896		1.3905	3.6241	4.1089	3.4018	2.1472	1.0808	2.1657
C6	1.3817	2.4049	2.7916	2.4110	1.3905		2.3642	3.6223	3.8722	3.3908	2.1406	1.0809
F7	1.3440	2.3559	3.6223	4.1089	3.6241	2.3642		2.6978	4.4806	5.1897	4.4999	2.5912
F8	2.3559	1.3440	2.3642	3.6241	4.1089	3.6223	2.6978		2.5912	4.4999	5.1897	4.4806
H9	3.3756	2.1264	1.0809	2.1657	3.4018	3.8722	4.4806	2.5912		2.4942	4.2999	4.9525
H10	3.8458	3.3693	2.1406	1.0808	2.1472	3.3908	5.1897	4.4999	2.4942		2.4773	4.2999
H11	3.3693	3.8458	3.3908	2.1472	1.0808	2.1406	4.4999	5.1897	4.2999	2.4773		2.4942
H12	2.1264	3.3756	3.8722	3.4018	2.1657	1.0809	2.5912	4.4806	4.9525	4.2999	2.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.531	C1	C2	F8	119.168
C1	C6	C5	119.194	C1	C6	H12	118.909
C2	C1	C6	120.531	C2	C1	F7	119.168
C2	C3	C4	119.194	C2	C3	H9	118.909
C3	C2	F8	120.301	C3	C4	C5	120.276
C3	C4	H10	119.512	C4	C3	H9	121.897
C4	C5	C6	120.276	C4	C5	H11	120.212
C5	C4	H10	120.212	C5	C6	H12	121.897
C6	C1	F7	120.301	C6	C5	H11	119.512

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B3LYP/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	0.208
2	C	0.208
3	C	-0.152
4	C	-0.126
5	C	-0.126
6	C	-0.152
7	F	-0.197
8	F	-0.197
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	229.515
(<r²>)^1/2	15.150

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)