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	hartrees
Energy at 0K	-331.458516
Energy at 298.15K	-331.464070
Nuclear repulsion energy	265.775528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3122	1.64
2	A₁	3229	3103	23.06
3	A₁	3202	3078	0.02
4	A₁	1640	1577	37.87
5	A₁	1516	1457	72.57
6	A₁	1222	1174	42.53
7	A₁	1187	1140	27.19
8	A₁	1040	999	9.22
9	A₁	1014	975	0.01
10	A₁	800	769	26.75
11	A₁	516	496	5.41
12	A₂	1002	963	0.00
13	A₂	856	823	0.00
14	A₂	426	410	0.00
15	B₁	1032	992	0.63
16	B₁	939	902	9.72
17	B₁	790	759	110.34
18	B₁	710	683	27.47
19	B₁	507	487	12.39
20	B₁	236	226	0.16
21	B₂	3242	3116	10.03
22	B₂	3214	3089	13.23
23	B₂	1650	1586	10.47
24	B₂	1483	1426	3.30
25	B₂	1377	1323	0.00
26	B₂	1343	1291	0.78
27	B₂	1203	1157	0.18
28	B₂	1096	1053	10.60
29	B₂	628	604	0.22
30	B₂	383	368	2.91

Atom	y (Å)	z (Å)
F1	0.000	2.328
C2	0.000	0.923
C3	1.231	0.259
C4	-1.231	0.259
C5	1.221	-1.150
C6	-1.221	-1.150
C7	0.000	-1.855
H8	2.156	0.827
H9	-2.156	0.827
H10	2.163	-1.692
H11	-2.163	-1.692
H12	0.000	-2.941

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.4048	2.4077	2.4077	3.6861	3.6861	4.1828	2.6268	2.6268	4.5647	4.5647	5.2695
C2	1.4048		1.3987	1.3987	2.4060	2.4060	2.7780	2.1578	2.1578	3.3935	3.3935	3.8647
C3	2.4077	1.3987		2.4615	1.4088	2.8274	2.4457	1.0856	3.4337	2.1616	3.9142	3.4286
C4	2.4077	1.3987	2.4615		2.8274	1.4088	2.4457	3.4337	1.0856	3.9142	2.1616	3.4286
C5	3.6861	2.4060	1.4088	2.8274		2.4414	1.4095	2.1869	3.9126	1.0868	3.4268	2.1678
C6	3.6861	2.4060	2.8274	1.4088	2.4414		1.4095	3.9126	2.1869	3.4268	1.0868	2.1678
C7	4.1828	2.7780	2.4457	2.4457	1.4095	1.4095		3.4407	3.4407	2.1692	2.1692	1.0867
H8	2.6268	2.1578	1.0856	3.4337	2.1869	3.9126	3.4407		4.3113	2.5185	4.9994	4.3414
H9	2.6268	2.1578	3.4337	1.0856	3.9126	2.1869	3.4407	4.3113		4.9994	2.5185	4.3414
H10	4.5647	3.3935	2.1616	3.9142	1.0868	3.4268	2.1692	2.5185	4.9994		4.3260	2.4982
H11	4.5647	3.3935	3.9142	2.1616	3.4268	1.0868	2.1692	4.9994	2.5185	4.3260		2.4982
H12	5.2695	3.8647	3.4286	3.4286	2.1678	2.1678	1.0867	4.3414	4.3414	2.4982	2.4982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.368	F1	C2	C4	118.368
C2	C3	C5	117.961	C2	C3	H8	120.067
C2	C4	C6	117.961	C2	C4	H9	120.067
C3	C2	C4	123.264	C3	C5	C7	120.405
C3	C5	H10	119.479	C4	C6	C7	120.405
C4	C6	H11	119.479	C5	C3	H8	121.972
C5	C7	C6	120.003	C5	C7	H12	119.998
C6	C4	H9	121.972	C6	C7	H12	119.998
C7	C5	H10	120.115	C7	C6	H11	120.115

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3LYP/LANL2DZ

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	-0.248
2	C	0.329
3	C	-0.344
4	C	-0.344
5	C	-0.172
6	C	-0.172
7	C	-0.231
8	H	0.250
9	H	0.250
10	H	0.227
11	H	0.227
12	H	0.226

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)