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	hartrees
Energy at 0K	-61.021277
Energy at 298.15K	-61.026824
Nuclear repulsion energy	135.033077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3120	0.09
2	A₁	3182	3101	33.46
3	A₁	3154	3073	0.03
4	A₁	1615	1573	36.37
5	A₁	1505	1467	64.95
6	A₁	1204	1174	40.08
7	A₁	1172	1143	40.68
8	A₁	1031	1004	6.28
9	A₁	1002	976	0.74
10	A₁	791	771	26.59
11	A₁	510	497	5.99
12	A₂	988	963	0.00
13	A₂	855	833	0.00
14	A₂	424	413	0.00
15	B₁	1004	978	0.02
16	B₁	924	901	5.97
17	B₁	777	757	115.19
18	B₁	665	648	4.80
19	B₁	498	486	7.99
20	B₁	234	228	0.30
21	B₂	3198	3117	13.91
22	B₂	3166	3085	19.16
23	B₂	1628	1587	9.62
24	B₂	1470	1432	2.39
25	B₂	1345	1310	0.00
26	B₂	1329	1295	0.65
27	B₂	1188	1158	0.21
28	B₂	1082	1055	8.08
29	B₂	623	607	0.20
30	B₂	378	368	3.11

Atom	y (Å)	z (Å)
F1	0.000	2.338
C2	0.000	0.924
C3	1.237	0.260
C4	-1.237	0.260
C5	1.227	-1.155
C6	-1.227	-1.155
C7	0.000	-1.862
H8	2.161	0.830
H9	-2.161	0.830
H10	2.170	-1.696
H11	-2.170	-1.696
H12	0.000	-2.949

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.4138	2.4184	2.4184	3.7023	3.7023	4.2001	2.6354	2.6354	4.5809	4.5809	5.2872
C2	1.4138		1.4043	1.4043	2.4142	2.4142	2.7863	2.1633	2.1633	3.4023	3.4023	3.8734
C3	2.4184	1.4043		2.4748	1.4153	2.8415	2.4566	1.0855	3.4461	2.1674	3.9289	3.4396
C4	2.4184	1.4043	2.4748		2.8415	1.4153	2.4566	3.4461	1.0855	3.9289	2.1674	3.4396
C5	3.7023	2.4142	1.4153	2.8415		2.4531	1.4157	2.1942	3.9266	1.0874	3.4391	2.1733
C6	3.7023	2.4142	2.8415	1.4153	2.4531		1.4157	3.9266	2.1942	3.4391	1.0874	2.1733
C7	4.2001	2.7863	2.4566	2.4566	1.4157	1.4157		3.4522	3.4522	2.1760	2.1760	1.0871
H8	2.6354	2.1633	1.0855	3.4461	2.1942	3.9266	3.4522		4.3225	2.5265	5.0140	4.3535
H9	2.6354	2.1633	3.4461	1.0855	3.9266	2.1942	3.4522	4.3225		5.0140	2.5265	4.3535
H10	4.5809	3.4023	2.1674	3.9289	1.0874	3.4391	2.1760	2.5265	5.0140		4.3393	2.5053
H11	4.5809	3.4023	3.9289	2.1674	3.4391	1.0874	2.1760	5.0140	2.5265	4.3393		2.5053
H12	5.2872	3.8734	3.4396	3.4396	2.1733	2.1733	1.0871	4.3535	4.3535	2.5053	2.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.222	F1	C2	C4	118.222
C2	C3	C5	117.785	C2	C3	H8	120.113
C2	C4	C6	117.785	C2	C4	H9	120.113
C3	C2	C4	123.555	C3	C5	C7	120.394
C3	C5	H10	119.421	C4	C6	C7	120.394
C4	C6	H11	119.421	C5	C3	H8	122.102
C5	C7	C6	120.087	C5	C7	H12	119.956
C6	C4	H9	122.102	C6	C7	H12	119.956
C7	C5	H10	120.185	C7	C6	H11	120.185

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3LYP/CEP-121G

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	-0.212
2	C	0.221
3	C	-0.252
4	C	-0.252
5	C	-0.074
6	C	-0.074
7	C	-0.196
8	H	0.180
9	H	0.180
10	H	0.160
11	H	0.160
12	H	0.159

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)