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	hartrees
Energy at 0K	-331.142378
Energy at 298.15K	-331.147902
HF Energy	-330.835949
Nuclear repulsion energy	268.956186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3087	0.00
2	A₁	3240	3075	20.41
3	A₁	3218	3054	0.09
4	A₁	1671	1586	47.05
5	A₁	1555	1476	75.28
6	A₁	1284	1219	84.85
7	A₁	1198	1137	7.90
8	A₁	1054	1000	3.25
9	A₁	1026	974	0.00
10	A₁	831	789	20.81
11	A₁	525	499	3.81
12	A₂	945	897	0.00
13	A₂	832	790	0.00
14	A₂	422	401	0.00
15	B₁	955	906	0.02
16	B₁	888	843	5.66
17	B₁	760	721	79.70
18	B₁	657	623	1.29
19	B₁	507	481	5.18
20	B₁	242	230	0.10
21	B₂	3251	3086	7.08
22	B₂	3227	3063	11.65
23	B₂	1671	1586	8.51
24	B₂	1511	1435	1.45
25	B₂	1386	1316	0.36
26	B₂	1346	1277	0.16
27	B₂	1201	1140	0.35
28	B₂	1107	1051	6.29
29	B₂	629	597	0.10
30	B₂	405	384	2.20

Atom	y (Å)	z (Å)
F1	0.000	2.261
C2	0.000	0.966
C3	1.211	0.261
C4	-1.211	0.261
C5	1.204	-1.134
C6	-1.204	-1.134
C7	0.000	-1.838
H8	2.145	0.815
H9	-2.145	0.815
H10	2.148	-1.672
H11	-2.148	-1.672
H12	0.000	-2.924

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.2943	2.3372	2.3372	3.6021	3.6021	4.0988	2.5862	2.5862	4.4812	4.4812	5.1846
C2	1.2943		1.4009	1.4009	2.4212	2.4212	2.8044	2.1498	2.1498	3.4022	3.4022	3.8902
C3	2.3372	1.4009		2.4213	1.3955	2.7893	2.4236	1.0857	3.4006	2.1488	3.8753	3.4077
C4	2.3372	1.4009	2.4213		2.7893	1.3955	2.4236	3.4006	1.0857	3.8753	2.1488	3.4077
C5	3.6021	2.4212	1.3955	2.7893		2.4089	1.3951	2.1640	3.8749	1.0860	3.3951	2.1574
C6	3.6021	2.4212	2.7893	1.3955	2.4089		1.3951	3.8749	2.1640	3.3951	1.0860	2.1574
C7	4.0988	2.8044	2.4236	2.4236	1.3951	1.3951		3.4115	3.4115	2.1541	2.1541	1.0858
H8	2.5862	2.1498	1.0857	3.4006	2.1640	3.8749	3.4115		4.2890	2.4874	4.9609	4.3104
H9	2.5862	2.1498	3.4006	1.0857	3.8749	2.1640	3.4115	4.2890		4.9609	2.4874	4.3104
H10	4.4812	3.4022	2.1488	3.8753	1.0860	3.3951	2.1541	2.4874	4.9609		4.2954	2.4858
H11	4.4812	3.4022	3.8753	2.1488	3.3951	1.0860	2.1541	4.9609	2.4874	4.2954		2.4858
H12	5.1846	3.8902	3.4077	3.4077	2.1574	2.1574	1.0858	4.3104	4.3104	2.4858	2.4858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	120.210	F1	C2	C4	120.210
C2	C3	C5	119.955	C2	C3	H8	119.127
C2	C4	C6	119.955	C2	C4	H9	119.127
C3	C2	C4	119.581	C3	C5	C7	120.562
C3	C5	H10	119.454	C4	C6	C7	120.562
C4	C6	H11	119.454	C5	C3	H8	120.918
C5	C7	C6	119.386	C5	C7	H12	120.307
C6	C4	H9	120.918	C6	C7	H12	120.307
C7	C5	H10	119.984	C7	C6	H11	119.984

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B2PLYP/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	-0.347
2	C	0.414
3	C	-0.228
4	C	-0.228
5	C	-0.156
6	C	-0.156
7	C	-0.164
8	H	0.180
9	H	0.180
10	H	0.170
11	H	0.170
12	H	0.165

<r²>	181.948
(<r²>)^1/2	13.489

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)