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	hartrees
Energy at 0K	-331.432483
Energy at 298.15K	-331.438056
Nuclear repulsion energy	269.738748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3094	0.47
2	A₁	3202	3083	24.00
3	A₁	3180	3062	0.16
4	A₁	1661	1599	49.64
5	A₁	1537	1479	86.52
6	A₁	1265	1218	93.32
7	A₁	1180	1136	10.89
8	A₁	1045	1006	4.69
9	A₁	1020	982	0.05
10	A₁	827	796	26.04
11	A₁	524	505	4.56
12	A₂	960	924	0.00
13	A₂	828	797	0.00
14	A₂	423	407	0.00
15	B₁	979	943	0.06
16	B₁	903	869	10.21
17	B₁	766	738	82.66
18	B₁	696	670	20.68
19	B₁	511	492	11.35
20	B₁	240	231	0.04
21	B₂	3211	3091	10.71
22	B₂	3189	3070	11.33
23	B₂	1661	1599	10.32
24	B₂	1495	1439	1.38
25	B₂	1368	1317	0.29
26	B₂	1328	1279	0.53
27	B₂	1182	1138	0.23
28	B₂	1095	1054	9.03
29	B₂	625	602	0.17
30	B₂	405	390	2.18

Atom	y (Å)	z (Å)
F1	0.000	2.276
C2	0.000	0.930
C3	1.212	0.259
C4	-1.212	0.259
C5	1.204	-1.132
C6	-1.204	-1.132
C7	0.000	-1.830
H8	2.137	0.826
H9	-2.137	0.826
H10	2.147	-1.671
H11	-2.147	-1.671
H12	0.000	-2.916

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3459	2.3528	2.3528	3.6142	3.6142	4.1061	2.5830	2.5830	4.4924	4.4924	5.1913
C2	1.3459		1.3855	1.3855	2.3877	2.3877	2.7602	2.1400	2.1400	3.3720	3.3720	3.8454
C3	2.3528	1.3855		2.4248	1.3914	2.7884	2.4159	1.0847	3.3974	2.1442	3.8741	3.3985
C4	2.3528	1.3855	2.4248		2.7884	1.3914	2.4159	3.3974	1.0847	3.8741	2.1442	3.3985
C5	3.6142	2.3877	1.3914	2.7884		2.4082	1.3919	2.1688	3.8728	1.0857	3.3939	2.1520
C6	3.6142	2.3877	2.7884	1.3914	2.4082		1.3919	3.8728	2.1688	3.3939	1.0857	2.1520
C7	4.1061	2.7602	2.4159	2.4159	1.3919	1.3919		3.4093	3.4093	2.1527	2.1527	1.0852
H8	2.5830	2.1400	1.0847	3.3974	2.1688	3.8728	3.4093		4.2750	2.4962	4.9584	4.3088
H9	2.5830	2.1400	3.3974	1.0847	3.8728	2.1688	3.4093	4.2750		4.9584	2.4962	4.3088
H10	4.4924	3.3720	2.1442	3.8741	1.0857	3.3939	2.1527	2.4962	4.9584		4.2936	2.4817
H11	4.4924	3.3720	3.8741	2.1442	3.3939	1.0857	2.1527	4.9584	2.4962	4.2936		2.4817
H12	5.1913	3.8454	3.3985	3.3985	2.1520	2.1520	1.0852	4.3088	4.3088	2.4817	2.4817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.944	F1	C2	C4	118.944
C2	C3	C5	118.602	C2	C3	H8	119.582
C2	C4	C6	118.602	C2	C4	H9	119.582
C3	C2	C4	122.111	C3	C5	C7	120.455
C3	C5	H10	119.396	C4	C6	C7	120.455
C4	C6	H11	119.396	C5	C3	H8	121.816
C5	C7	C6	119.774	C5	C7	H12	120.113
C6	C4	H9	121.816	C6	C7	H12	120.113
C7	C5	H10	120.149	C7	C6	H11	120.149

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3PW91/6-311G*

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	F	-0.238
2	C	0.325
3	C	-0.278
4	C	-0.278
5	C	-0.199
6	C	-0.199
7	C	-0.204
8	H	0.222
9	H	0.222
10	H	0.210
11	H	0.210
12	H	0.207

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)