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	hartrees
Energy at 0K	-430.734047
Energy at 298.15K	-430.738751
HF Energy	-430.734047
Nuclear repulsion energy	348.831631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3099	1.24
2	A₁	3230	3085	6.43
3	A₁	1678	1602	24.45
4	A₁	1565	1495	207.58
5	A₁	1329	1269	2.25
6	A₁	1314	1255	133.57
7	A₁	1191	1137	1.14
8	A₁	1061	1013	7.74
9	A₁	787	751	35.97
10	A₁	590	564	4.42
11	A₁	297	284	0.27
12	A₂	949	907	0.00
13	A₂	830	792	0.00
14	A₂	629	600	0.00
15	A₂	465	444	0.00
16	A₂	182	174	0.00
17	B₁	935	893	3.31
18	B₁	769	735	91.34
19	B₁	459	439	3.94
20	B₁	295	282	0.02
21	B₂	3239	3093	1.66
22	B₂	3219	3074	0.92
23	B₂	1679	1603	9.56
24	B₂	1510	1442	13.71
25	B₂	1302	1243	5.56
26	B₂	1241	1185	43.72
27	B₂	1137	1086	23.76
28	B₂	870	831	19.38
29	B₂	561	536	3.62
30	B₂	452	432	0.10

Atom	y (Å)	z (Å)
C1	0.692	-0.531
C2	-0.692	-0.531
C3	-1.392	0.656
C4	-0.693	1.854
C5	0.693	1.854
C6	1.392	0.656
F7	1.347	-1.699
F8	-1.347	-1.699
H9	-2.474	0.626
H10	-1.237	2.789
H11	1.237	2.789
H12	2.474	0.626

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3849	2.3993	2.7583	2.3850	1.3782	1.3381	2.3495	3.3710	3.8399	3.3642	2.1240
C2	1.3849		1.3782	2.3850	2.7583	2.3993	2.3495	1.3381	2.1240	3.3642	3.8399	3.3710
C3	2.3993	1.3782		1.3870	2.4051	2.7850	3.6120	2.3550	1.0818	2.1383	3.3858	3.8665
C4	2.7583	2.3850	1.3870		1.3862	2.4051	4.0963	3.6120	2.1633	1.0816	2.1448	3.3969
C5	2.3850	2.7583	2.4051	1.3862		1.3870	3.6120	4.0963	3.3969	2.1448	1.0816	2.1633
C6	1.3782	2.3993	2.7850	2.4051	1.3870		2.3550	3.6120	3.8665	3.3858	2.1383	1.0818
F7	1.3381	2.3495	3.6120	4.0963	3.6120	2.3550		2.6930	4.4718	5.1779	4.4886	2.5831
F8	2.3495	1.3381	2.3550	3.6120	4.0963	3.6120	2.6930		2.5831	4.4886	5.1779	4.4718
H9	3.3710	2.1240	1.0818	2.1633	3.3969	3.8665	4.4718	2.5831		2.4917	4.2955	4.9478
H10	3.8399	3.3642	2.1383	1.0816	2.1448	3.3858	5.1779	4.4886	2.4917		2.4744	4.2955
H11	3.3642	3.8399	3.3858	2.1448	1.0816	2.1383	4.4886	5.1779	4.2955	2.4744		2.4917
H12	2.1240	3.3710	3.8665	3.3969	2.1633	1.0818	2.5831	4.4718	4.9478	4.2955	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.525	C1	C2	F8	119.260
C1	C6	C5	119.194	C1	C6	H12	118.907
C2	C1	C6	120.525	C2	C1	F7	119.260
C2	C3	C4	119.194	C2	C3	H9	118.907
C3	C2	F8	120.214	C3	C4	C5	120.280
C3	C4	H10	119.519	C4	C3	H9	121.898
C4	C5	C6	120.280	C4	C5	H11	120.201
C5	C4	H10	120.201	C5	C6	H12	121.898
C6	C1	F7	120.214	C6	C5	H11	119.519

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: wB97X-D/TZVP

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	0.171
2	C	0.171
3	C	-0.172
4	C	-0.118
5	C	-0.118
6	C	-0.172
7	F	-0.177
8	F	-0.177
9	H	0.157
10	H	0.139
11	H	0.139
12	H	0.157

<r²>	228.321
(<r²>)^1/2	15.110

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)