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	hartrees
Energy at 0K	-430.411453
Energy at 298.15K	-430.416034
HF Energy	-430.411453
Nuclear repulsion energy	346.070089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3103	2.04
2	A₁	3127	3089	7.66
3	A₁	1602	1583	19.85
4	A₁	1495	1477	184.37
5	A₁	1349	1332	0.88
6	A₁	1260	1244	132.03
7	A₁	1140	1126	1.76
8	A₁	1022	1009	6.11
9	A₁	756	746	30.88
10	A₁	563	556	3.93
11	A₁	278	274	0.17
12	A₂	923	912	0.00
13	A₂	818	808	0.00
14	A₂	672	664	0.00
15	A₂	547	540	0.00
16	A₂	181	179	0.00
17	B₁	903	892	4.68
18	B₁	735	726	75.79
19	B₁	447	441	3.95
20	B₁	283	280	0.08
21	B₂	3135	3097	2.90
22	B₂	3116	3079	0.88
23	B₂	1597	1578	8.21
24	B₂	1447	1429	10.40
25	B₂	1245	1230	3.75
26	B₂	1183	1169	36.69
27	B₂	1091	1078	22.61
28	B₂	837	827	17.97
29	B₂	536	529	2.96
30	B₂	429	424	0.05

Atom	y (Å)	z (Å)
C1	0.699	-0.535
C2	-0.699	-0.535
C3	-1.403	0.663
C4	-0.698	1.870
C5	0.698	1.870
C6	1.403	0.663
F7	1.357	-1.714
F8	-1.357	-1.714
H9	-2.492	0.632
H10	-1.247	2.811
H11	1.247	2.811
H12	2.492	0.632

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.3978	2.4195	2.7816	2.4052	1.3898	1.3499	2.3696	3.3983	3.8714	3.3914	2.1402
C2	1.3978		1.3898	2.4052	2.7816	2.4195	2.3696	1.3499	2.1402	3.3914	3.8714	3.3983
C3	2.4195	1.3898		1.3975	2.4233	2.8059	3.6423	2.3775	1.0899	2.1542	3.4115	3.8955
C4	2.7816	2.4052	1.3975		1.3967	2.4233	4.1314	3.6439	2.1795	1.0898	2.1612	3.4224
C5	2.4052	2.7816	2.4233	1.3967		1.3975	3.6439	4.1314	3.4224	2.1612	1.0898	2.1795
C6	1.3898	2.4195	2.8059	2.4233	1.3975		2.3775	3.6423	3.8955	3.4115	2.1542	1.0899
F7	1.3499	2.3696	3.6423	4.1314	3.6439	2.3775		2.7135	4.5080	5.2211	4.5269	2.6069
F8	2.3696	1.3499	2.3775	3.6439	4.1314	3.6423	2.7135		2.6069	4.5269	5.2211	4.5080
H9	3.3983	2.1402	1.0899	2.1795	3.4224	3.8955	4.5080	2.6069		2.5099	4.3280	4.9849
H10	3.8714	3.3914	2.1542	1.0898	2.1612	3.4115	5.2211	4.5269	2.5099		2.4939	4.3280
H11	3.3914	3.8714	3.4115	2.1612	1.0898	2.1542	4.5269	5.2211	4.3280	2.4939		2.5099
H12	2.1402	3.3983	3.8955	3.4224	2.1795	1.0899	2.6069	4.5080	4.9849	4.3280	2.5099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.437	C1	C2	F8	119.165
C1	C6	C5	119.286	C1	C6	H12	118.830
C2	C1	C6	120.437	C2	C1	F7	119.165
C2	C3	C4	119.286	C2	C3	H9	118.830
C3	C2	F8	120.398	C3	C4	C5	120.277
C3	C4	H10	119.498	C4	C3	H9	121.884
C4	C5	C6	120.277	C4	C5	H11	120.224
C5	C4	H10	120.224	C5	C6	H12	121.884
C6	C1	F7	120.398	C6	C5	H11	119.498

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBEPBE/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	0.173
2	C	0.173
3	C	-0.136
4	C	-0.115
5	C	-0.115
6	C	-0.136
7	F	-0.153
8	F	-0.153
9	H	0.113
10	H	0.117
11	H	0.117
12	H	0.113

<r²>	231.564
(<r²>)^1/2	15.217

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)