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	hartrees
Energy at 0K	-430.261512
Energy at 298.15K	-430.266126
Nuclear repulsion energy	344.653944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3134	1.75
2	A₁	3137	3119	8.35
3	A₁	1615	1606	21.59
4	A₁	1502	1493	187.33
5	A₁	1376	1368	2.41
6	A₁	1266	1259	103.49
7	A₁	1126	1119	1.46
8	A₁	1019	1013	5.31
9	A₁	757	753	30.20
10	A₁	560	557	3.52
11	A₁	271	269	0.16
12	A₂	944	939	0.00
13	A₂	828	823	0.00
14	A₂	693	689	0.00
15	A₂	553	550	0.00
16	A₂	182	181	0.00
17	B₁	909	904	5.06
18	B₁	739	735	60.62
19	B₁	453	450	2.83
20	B₁	290	288	0.02
21	B₂	3146	3128	3.45
22	B₂	3126	3107	0.80
23	B₂	1617	1608	7.43
24	B₂	1444	1435	9.34
25	B₂	1237	1230	10.29
26	B₂	1188	1181	29.22
27	B₂	1084	1077	19.86
28	B₂	830	825	16.10
29	B₂	532	529	2.59
30	B₂	426	424	0.07

Atom	y (Å)	z (Å)
C1	0.702	-0.543
C2	-0.702	-0.543
C3	-1.405	0.666
C4	-0.702	1.880
C5	0.702	1.880
C6	1.405	0.666
F7	1.363	-1.720
F8	-1.363	-1.720
H9	-2.504	0.633
H10	-1.257	2.829
H11	1.257	2.829
H12	2.504	0.633

	C1	C2	C3	C4	C5	C6	F7	F8	H9	H10	H11	H12
C1		1.4038	2.4290	2.7998	2.4223	1.3980	1.3500	2.3766	3.4143	3.8990	3.4165	2.1512
C2	1.4038		1.3980	2.4223	2.7998	2.4290	2.3766	1.3500	2.1512	3.4165	3.8990	3.4143
C3	2.4290	1.3980		1.4030	2.4322	2.8106	3.6540	2.3859	1.0989	2.1680	3.4303	3.9092
C4	2.7998	2.4223	1.4030		1.4045	2.4322	4.1498	3.6597	2.1910	1.0992	2.1770	3.4399
C5	2.4223	2.7998	2.4322	1.4045		1.4030	3.6597	4.1498	3.4399	2.1770	1.0992	2.1910
C6	1.3980	2.4290	2.8106	2.4322	1.4030		2.3859	3.6540	3.9092	3.4303	2.1680	1.0989
F7	1.3500	2.3766	3.6540	4.1498	3.6597	2.3859		2.7250	4.5258	5.2489	4.5497	2.6148
F8	2.3766	1.3500	2.3859	3.6597	4.1498	3.6540	2.7250		2.6148	4.5497	5.2489	4.5258
H9	3.4143	2.1512	1.0989	2.1910	3.4399	3.9092	4.5258	2.6148		2.5250	4.3549	5.0075
H10	3.8990	3.4165	2.1680	1.0992	2.1770	3.4303	5.2489	4.5497	2.5250		2.5142	4.3549
H11	3.4165	3.8990	3.4303	2.1770	1.0992	2.1680	4.5497	5.2489	4.3549	2.5142		2.5250
H12	2.1512	3.4143	3.9092	3.4399	2.1910	1.0989	2.6148	4.5258	5.0075	4.3549	2.5250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.207	C1	C2	F8	119.296
C1	C6	C5	119.718	C1	C6	H12	118.492
C2	C1	C6	120.207	C2	C1	F7	119.296
C2	C3	C4	119.718	C2	C3	H9	118.492
C3	C2	F8	120.496	C3	C4	C5	120.074
C3	C4	H10	119.609	C4	C3	H9	121.789
C4	C5	C6	120.074	C4	C5	H11	120.317
C5	C4	H10	120.317	C5	C6	H12	121.789
C6	C1	F7	120.496	C6	C5	H11	119.609

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)

using model chemistry: PBEPBE/cc-pVDZ

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	0.098
2	C	0.098
3	C	0.004
4	C	0.030
5	C	0.030
6	C	0.004
7	F	-0.124
8	F	-0.124
9	H	0.003
10	H	-0.010
11	H	-0.010
12	H	0.003

<r²>	232.875
(<r²>)^1/2	15.260

All results from a given calculation for C6H4F2 (orthodifluorobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄F₂ (orthodifluorobenzene)