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	hartrees
Energy at 0K	-331.256811
Energy at 298.15K	-331.262466
HF Energy	-331.256811
Nuclear repulsion energy	270.626801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3098	0.68
2	A₁	3213	3088	13.61
3	A₁	3191	3067	0.29
4	A₁	1665	1600	52.09
5	A₁	1540	1480	90.04
6	A₁	1276	1226	93.52
7	A₁	1178	1132	9.37
8	A₁	1049	1008	3.68
9	A₁	1027	987	0.03
10	A₁	834	802	23.63
11	A₁	526	506	4.37
12	A₂	986	948	0.00
13	A₂	841	809	0.00
14	A₂	426	410	0.00
15	B₁	1006	967	0.15
16	B₁	923	887	8.68
17	B₁	779	748	63.80
18	B₁	710	683	23.79
19	B₁	516	496	10.67
20	B₁	241	231	0.05
21	B₂	3220	3095	4.24
22	B₂	3200	3076	7.58
23	B₂	1669	1604	9.74
24	B₂	1498	1439	1.59
25	B₂	1370	1317	0.29
26	B₂	1329	1277	0.53
27	B₂	1178	1133	0.16
28	B₂	1096	1054	7.76
29	B₂	626	601	0.17
30	B₂	410	394	1.87

Atom	y (Å)	z (Å)
F1	0.000	2.245
C2	0.000	0.961
C3	1.203	0.260
C4	-1.203	0.260
C5	1.196	-1.126
C6	-1.196	-1.126
C7	0.000	-1.826
H8	2.136	0.811
H9	-2.136	0.811
H10	2.137	-1.664
H11	-2.137	-1.664
H12	0.000	-2.909

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.2834	2.3209	2.3209	3.5769	3.5769	4.0704	2.5730	2.5730	4.4547	4.4547	5.1538
C2	1.2834		1.3927	1.3927	2.4060	2.4060	2.7871	2.1418	2.1418	3.3851	3.3851	3.8704
C3	2.3209	1.3927		2.4065	1.3863	2.7712	2.4080	1.0836	3.3849	2.1387	3.8548	3.3899
C4	2.3209	1.3927	2.4065		2.7712	1.3863	2.4080	3.3849	1.0836	3.8548	2.1387	3.3899
C5	3.5769	2.4060	1.3863	2.7712		2.3924	1.3857	2.1533	3.8548	1.0836	3.3764	2.1470
C6	3.5769	2.4060	2.7712	1.3863	2.3924		1.3857	3.8548	2.1533	3.3764	1.0836	2.1470
C7	4.0704	2.7871	2.4080	2.4080	1.3857	1.3857		3.3936	3.3936	2.1432	2.1432	1.0833
H8	2.5730	2.1418	1.0836	3.3849	2.1533	3.8548	3.3936		4.2729	2.4749	4.9384	4.2899
H9	2.5730	2.1418	3.3849	1.0836	3.8548	2.1533	3.3936	4.2729		4.9384	2.4749	4.2899
H10	4.4547	3.3851	2.1387	3.8548	1.0836	3.3764	2.1432	2.4749	4.9384		4.2741	2.4733
H11	4.4547	3.3851	3.8548	2.1387	3.3764	1.0836	2.1432	4.9384	2.4749	4.2741		2.4733
H12	5.1538	3.8704	3.3899	3.3899	2.1470	2.1470	1.0833	4.2899	4.2899	2.4733	2.4733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	120.232	F1	C2	C4	120.232
C2	C3	C5	119.941	C2	C3	H8	119.217
C2	C4	C6	119.941	C2	C4	H9	119.217
C3	C2	C4	119.536	C3	C5	C7	120.609
C3	C5	H10	119.458	C4	C6	C7	120.609
C4	C6	H11	119.458	C5	C3	H8	120.843
C5	C7	C6	119.364	C5	C7	H12	120.318
C6	C4	H9	120.843	C6	C7	H12	120.318
C7	C5	H10	119.933	C7	C6	H11	119.933

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.171
2	C	0.283
3	C	-0.193
4	C	-0.193
5	C	-0.110
6	C	-0.110
7	C	-0.124
8	H	0.127
9	H	0.127
10	H	0.122
11	H	0.122
12	H	0.119

<r²>	180.206
(<r²>)^1/2	13.424

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)