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	hartrees
Energy at 0K	-430.614723
Energy at 298.15K	-430.619362
HF Energy	-430.614723
Nuclear repulsion energy	346.513879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3111	2.68
2	A₁	3137	3096	11.69
3	A₁	1603	1582	22.11
4	A₁	1501	1482	172.36
5	A₁	1336	1318	0.44
6	A₁	1261	1244	157.22
7	A₁	1156	1140	2.00
8	A₁	1028	1014	6.72
9	A₁	756	746	33.32
10	A₁	568	561	4.84
11	A₁	289	285	0.17
12	A₂	960	947	0.00
13	A₂	834	824	0.00
14	A₂	676	667	0.00
15	A₂	552	545	0.00
16	A₂	180	178	0.00
17	B₁	922	910	4.82
18	B₁	741	732	76.87
19	B₁	449	443	3.76
20	B₁	285	282	0.02
21	B₂	3146	3105	6.88
22	B₂	3123	3082	1.05
23	B₂	1596	1575	9.42
24	B₂	1456	1437	8.97
25	B₂	1259	1242	0.87
26	B₂	1166	1151	28.44
27	B₂	1077	1063	49.76
28	B₂	806	795	10.53
29	B₂	541	534	3.62
30	B₂	435	430	0.01

Atom	y (Å)	z (Å)
C1	0.698	-0.536
C2	-0.698	-0.536
C3	-1.401	0.661
C4	-0.698	1.867
C5	0.698	1.867
C6	1.401	0.661
F7	1.359	-1.710
F8	-1.359	-1.710
H9	-2.486	0.633
H10	-1.244	2.805
H11	1.244	2.805
H12	2.486	0.633

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3962	2.4169	2.7796	2.4038	1.3888	1.3471	2.3685	3.3920	3.8649	3.3857	2.1364
C2	1.3962		1.3888	2.4038	2.7796	2.4169	2.3685	1.3471	2.1364	3.3857	3.8649	3.3920
C3	2.4169	1.3888		1.3963	2.4205	2.8022	3.6391	2.3719	1.0852	2.1494	3.4048	3.8871
C4	2.7796	2.4038	1.3963		1.3951	2.4205	4.1266	3.6382	2.1730	1.0853	2.1562	3.4144
C5	2.4038	2.7796	2.4205	1.3951		1.3963	3.6382	4.1266	3.4144	2.1562	1.0853	2.1730
C6	1.3888	2.4169	2.8022	2.4205	1.3963		2.3719	3.6391	3.8871	3.4048	2.1494	1.0852
F7	1.3471	2.3685	3.6391	4.1266	3.6382	2.3719		2.7182	4.5028	5.2119	4.5166	2.6001
F8	2.3685	1.3471	2.3719	3.6382	4.1266	3.6391	2.7182		2.6001	4.5166	5.2119	4.5028
H9	3.3920	2.1364	1.0852	2.1730	3.4144	3.8871	4.5028	2.6001		2.5018	4.3163	4.9718
H10	3.8649	3.3857	2.1494	1.0853	2.1562	3.4048	5.2119	4.5166	2.5018		2.4883	4.3163
H11	3.3857	3.8649	3.4048	2.1562	1.0853	2.1494	4.5166	5.2119	4.3163	2.4883		2.5018
H12	2.1364	3.3920	3.8871	3.4144	2.1730	1.0852	2.6001	4.5028	4.9718	4.3163	2.5018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.448	C1	C2	F8	119.344
C1	C6	C5	119.268	C1	C6	H12	118.918
C2	C1	C6	120.448	C2	C1	F7	119.344
C2	C3	C4	119.268	C2	C3	H9	118.918
C3	C2	F8	120.207	C3	C4	C5	120.283
C3	C4	H10	119.487	C4	C3	H9	121.814
C4	C5	C6	120.283	C4	C5	H11	120.230
C5	C4	H10	120.230	C5	C6	H12	121.814
C6	C1	F7	120.207	C6	C5	H11	119.487

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.278
2	C	0.278
3	C	0.135
4	C	-0.084
5	C	-0.084
6	C	0.135
7	F	-0.543
8	F	-0.543
9	H	0.113
10	H	0.102
11	H	0.102
12	H	0.113

<r²>	231.181
(<r²>)^1/2	15.205

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)