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	hartrees
Energy at 0K	-331.373936
Energy at 298.15K	-331.379330
Nuclear repulsion energy	266.831355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3115	0.02
2	A₁	3126	3102	26.56
3	A₁	3104	3080	0.25
4	A₁	1590	1578	40.72
5	A₁	1489	1478	62.38
6	A₁	1225	1216	86.01
7	A₁	1150	1141	10.02
8	A₁	1012	1004	2.23
9	A₁	989	981	0.04
10	A₁	801	795	19.79
11	A₁	509	505	4.05
12	A₂	923	915	0.00
13	A₂	801	795	0.00
14	A₂	412	409	0.00
15	B₁	947	939	0.07
16	B₁	863	857	4.45
17	B₁	736	731	55.54
18	B₁	670	664	3.98
19	B₁	493	489	4.30
20	B₁	233	231	0.10
21	B₂	3138	3113	11.20
22	B₂	3112	3088	14.52
23	B₂	1593	1580	8.10
24	B₂	1451	1440	0.50
25	B₂	1332	1321	0.13
26	B₂	1291	1282	0.17
27	B₂	1155	1147	0.33
28	B₂	1064	1055	5.82
29	B₂	610	605	0.12
30	B₂	391	388	1.70

Atom	y (Å)	z (Å)
F1	0.000	2.303
C2	0.000	0.937
C3	1.227	0.261
C4	-1.227	0.261
C5	1.217	-1.145
C6	-1.217	-1.145
C7	0.000	-1.850
H8	2.157	0.833
H9	-2.157	0.833
H10	2.166	-1.687
H11	-2.166	-1.687
H12	0.000	-2.942

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3659	2.3820	2.3820	3.6563	3.6563	4.1528	2.6105	2.6105	4.5404	4.5404	5.2451
C2	1.3659		1.4008	1.4008	2.4115	2.4115	2.7869	2.1595	2.1595	3.4029	3.4029	3.8792
C3	2.3820	1.4008		2.4541	1.4060	2.8199	2.4418	1.0914	3.4319	2.1632	3.9128	3.4304
C4	2.3820	1.4008	2.4541		2.8199	1.4060	2.4418	3.4319	1.0914	3.9128	2.1632	3.4304
C5	3.6563	2.4115	1.4060	2.8199		2.4348	1.4069	2.1891	3.9109	1.0929	3.4266	2.1709
C6	3.6563	2.4115	2.8199	1.4060	2.4348		1.4069	3.9109	2.1891	3.4266	1.0929	2.1709
C7	4.1528	2.7869	2.4418	2.4418	1.4069	1.4069		3.4420	3.4420	2.1720	2.1720	1.0923
H8	2.6105	2.1595	1.0914	3.4319	2.1891	3.9109	3.4420		4.3140	2.5200	5.0038	4.3475
H9	2.6105	2.1595	3.4319	1.0914	3.9109	2.1891	3.4420	4.3140		5.0038	2.5200	4.3475
H10	4.5404	3.4029	2.1632	3.9128	1.0929	3.4266	2.1720	2.5200	5.0038		4.3319	2.5031
H11	4.5404	3.4029	3.9128	2.1632	3.4266	1.0929	2.1720	5.0038	2.5200	4.3319		2.5031
H12	5.2451	3.8792	3.4304	3.4304	2.1709	2.1709	1.0923	4.3475	4.3475	2.5031	2.5031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.842	F1	C2	C4	118.842
C2	C3	C5	118.449	C2	C3	H8	119.599
C2	C4	C6	118.449	C2	C4	H9	119.599
C3	C2	C4	122.315	C3	C5	C7	120.474
C3	C5	H10	119.388	C4	C6	C7	120.474
C4	C6	H11	119.388	C5	C3	H8	121.952
C5	C7	C6	119.838	C5	C7	H12	120.081
C6	C4	H9	121.952	C6	C7	H12	120.081
C7	C5	H10	120.138	C7	C6	H11	120.138

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: BLYP/6-31G**

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	-0.273
2	C	0.326
3	C	-0.106
4	C	-0.106
5	C	-0.062
6	C	-0.062
7	C	-0.057
8	H	0.073
9	H	0.073
10	H	0.067
11	H	0.067
12	H	0.061

<r²>	184.431
(<r²>)^1/2	13.581

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)