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	hartrees
Energy at 0K	-329.552168
Energy at 298.15K	-329.557909
Nuclear repulsion energy	268.500206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3121	0.01
2	A₁	3230	3105	11.70
3	A₁	3207	3083	0.01
4	A₁	1657	1593	52.75
5	A₁	1557	1496	60.63
6	A₁	1314	1263	43.05
7	A₁	1221	1173	4.34
8	A₁	1058	1017	2.26
9	A₁	1041	1000	1.28
10	A₁	842	810	14.50
11	A₁	541	520	2.78
12	A₂	1021	981	0.00
13	A₂	870	836	0.00
14	A₂	441	424	0.00
15	B₁	1044	1003	2.34
16	B₁	963	926	18.99
17	B₁	802	771	69.89
18	B₁	735	707	48.56
19	B₁	531	510	11.24
20	B₁	249	240	0.07
21	B₂	3244	3118	2.63
22	B₂	3216	3092	6.97
23	B₂	1637	1574	11.89
24	B₂	1508	1450	2.75
25	B₂	1377	1323	0.35
26	B₂	1343	1291	0.01
27	B₂	1227	1180	0.54
28	B₂	1112	1069	8.30
29	B₂	651	626	0.11
30	B₂	393	378	1.85

Atom	y (Å)	z (Å)
F1	0.000	2.304
C2	0.000	0.936
C3	1.209	0.253
C4	-1.209	0.253
C5	1.207	-1.140
C6	-1.207	-1.140
C7	0.000	-1.842
H8	2.135	0.815
H9	-2.135	0.815
H10	2.149	-1.677
H11	-2.149	-1.677
H12	0.000	-2.926

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3679	2.3805	2.3805	3.6496	3.6496	4.1459	2.6022	2.6022	4.5243	4.5243	5.2301
C2	1.3679		1.3886	1.3886	2.4016	2.4016	2.7780	2.1380	2.1380	3.3836	3.3836	3.8622
C3	2.3805	1.3886		2.4184	1.3937	2.7893	2.4193	1.0828	3.3907	2.1474	3.8738	3.4018
C4	2.3805	1.3886	2.4184		2.7893	1.3937	2.4193	3.3907	1.0828	3.8738	2.1474	3.4018
C5	3.6496	2.4016	1.3937	2.7893		2.4138	1.3960	2.1648	3.8718	1.0845	3.3988	2.1554
C6	3.6496	2.4016	2.7893	1.3937	2.4138		1.3960	3.8718	2.1648	3.3988	1.0845	2.1554
C7	4.1459	2.7780	2.4193	2.4193	1.3960	1.3960		3.4087	3.4087	2.1555	2.1555	1.0842
H8	2.6022	2.1380	1.0828	3.3907	2.1648	3.8718	3.4087		4.2691	2.4930	4.9563	4.3078
H9	2.6022	2.1380	3.3907	1.0828	3.8718	2.1648	3.4087	4.2691		4.9563	2.4930	4.3078
H10	4.5243	3.3836	2.1474	3.8738	1.0845	3.3988	2.1555	2.4930	4.9563		4.2984	2.4857
H11	4.5243	3.3836	3.8738	2.1474	3.3988	1.0845	2.1555	4.9563	2.4930	4.2984		2.4857
H12	5.2301	3.8622	3.4018	3.4018	2.1554	2.1554	1.0842	4.3078	4.3078	2.4857	2.4857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	119.445	F1	C2	C4	119.445
C2	C3	C5	119.349	C2	C3	H8	119.272
C2	C4	C6	119.349	C2	C4	H9	119.272
C3	C2	C4	121.110	C3	C5	C7	120.268
C3	C5	H10	119.582	C4	C6	C7	120.268
C4	C6	H11	119.582	C5	C3	H8	121.379
C5	C7	C6	119.655	C5	C7	H12	120.173
C6	C4	H9	121.379	C6	C7	H12	120.173
C7	C5	H10	120.150	C7	C6	H11	120.150

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3PW91/3-21G

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	-0.296
2	C	0.294
3	C	-0.251
4	C	-0.251
5	C	-0.216
6	C	-0.216
7	C	-0.219
8	H	0.241
9	H	0.241
10	H	0.227
11	H	0.227
12	H	0.221

<r²>	182.794
(<r²>)^1/2	13.520

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)