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	hartrees
Energy at 0K	-331.564125
Energy at 298.15K	-331.569698
Nuclear repulsion energy	269.274472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3095	0.38
2	A₁	3191	3083	27.79
3	A₁	3169	3063	0.08
4	A₁	1646	1590	45.95
5	A₁	1533	1482	79.15
6	A₁	1253	1211	94.08
7	A₁	1180	1141	12.86
8	A₁	1042	1006	3.87
9	A₁	1021	986	0.12
10	A₁	824	796	26.70
11	A₁	526	508	5.10
12	A₂	957	925	0.00
13	A₂	828	800	0.00
14	A₂	425	411	0.00
15	B₁	978	945	0.09
16	B₁	903	872	9.54
17	B₁	765	739	78.80
18	B₁	696	673	19.21
19	B₁	511	494	10.28
20	B₁	240	232	0.06
21	B₂	3200	3092	13.19
22	B₂	3179	3072	12.79
23	B₂	1648	1592	9.93
24	B₂	1494	1443	1.51
25	B₂	1350	1304	0.42
26	B₂	1327	1282	0.18
27	B₂	1184	1144	0.33
28	B₂	1093	1056	8.16
29	B₂	629	608	0.17
30	B₂	404	390	2.25

Atom	y (Å)	z (Å)
F1	0.000	2.282
C2	0.000	0.929
C3	1.214	0.259
C4	-1.214	0.259
C5	1.206	-1.134
C6	-1.206	-1.134
C7	0.000	-1.833
H8	2.138	0.826
H9	-2.138	0.826
H10	2.148	-1.673
H11	-2.148	-1.673
H12	0.000	-2.918

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3525	2.3592	2.3592	3.6231	3.6231	4.1153	2.5868	2.5868	4.5007	4.5007	5.1999
C2	1.3525		1.3870	1.3870	2.3905	2.3905	2.7628	2.1408	2.1408	3.3744	3.3744	3.8474
C3	2.3592	1.3870		2.4286	1.3937	2.7931	2.4194	1.0840	3.4002	2.1460	3.8781	3.4013
C4	2.3592	1.3870	2.4286		2.7931	1.3937	2.4194	3.4002	1.0840	3.8781	2.1460	3.4013
C5	3.6231	2.3905	1.3937	2.7931		2.4125	1.3941	2.1707	3.8768	1.0850	3.3973	2.1532
C6	3.6231	2.3905	2.7931	1.3937	2.4125		1.3941	3.8768	2.1707	3.3973	1.0850	2.1532
C7	4.1153	2.7628	2.4194	2.4194	1.3941	1.3941		3.4125	3.4125	2.1541	2.1541	1.0846
H8	2.5868	2.1408	1.0840	3.4002	2.1707	3.8768	3.4125		4.2765	2.4991	4.9617	4.3116
H9	2.5868	2.1408	3.4002	1.0840	3.8768	2.1707	3.4125	4.2765		4.9617	2.4991	4.3116
H10	4.5007	3.3744	2.1460	3.8781	1.0850	3.3973	2.1541	2.4991	4.9617		4.2962	2.4828
H11	4.5007	3.3744	3.8781	2.1460	3.3973	1.0850	2.1541	4.9617	2.4991	4.2962		2.4828
H12	5.1999	3.8474	3.4013	3.4013	2.1532	2.1532	1.0846	4.3116	4.3116	2.4828	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.895	F1	C2	C4	118.895
C2	C3	C5	118.563	C2	C3	H8	119.575
C2	C4	C6	118.563	C2	C4	H9	119.575
C3	C2	C4	122.211	C3	C5	C7	120.421
C3	C5	H10	119.432	C4	C6	C7	120.421
C4	C6	H11	119.432	C5	C3	H8	121.861
C5	C7	C6	119.820	C5	C7	H12	120.090
C6	C4	H9	121.861	C6	C7	H12	120.090
C7	C5	H10	120.147	C7	C6	H11	120.147

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3LYP/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	-0.240
2	C	0.317
3	C	-0.263
4	C	-0.263
5	C	-0.189
6	C	-0.189
7	C	-0.195
8	H	0.211
9	H	0.211
10	H	0.201
11	H	0.201
12	H	0.197

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)