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	hartrees
Energy at 0K	-331.381233
Energy at 298.15K	-331.386839
Nuclear repulsion energy	268.940316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3114	0.13
2	A₁	3216	3103	14.89
3	A₁	3193	3081	0.19
4	A₁	1668	1609	50.70
5	A₁	1530	1476	86.35
6	A₁	1273	1229	85.42
7	A₁	1164	1123	7.68
8	A₁	1042	1006	3.68
9	A₁	1016	980	0.55
10	A₁	827	798	24.16
11	A₁	521	503	4.12
12	A₂	978	944	0.00
13	A₂	836	806	0.00
14	A₂	423	408	0.00
15	B₁	999	964	0.22
16	B₁	915	883	8.76
17	B₁	774	747	54.23
18	B₁	704	679	19.10
19	B₁	516	498	7.83
20	B₁	241	232	0.09
21	B₂	3225	3112	4.25
22	B₂	3202	3090	8.06
23	B₂	1667	1609	9.62
24	B₂	1484	1433	1.01
25	B₂	1386	1338	0.34
26	B₂	1309	1263	0.46
27	B₂	1167	1126	0.11
28	B₂	1086	1048	8.91
29	B₂	620	598	0.15
30	B₂	404	390	1.90

Atom	y (Å)	z (Å)
F1	0.000	2.280
C2	0.000	0.934
C3	1.216	0.260
C4	-1.216	0.260
C5	1.208	-1.135
C6	-1.208	-1.135
C7	0.000	-1.836
H8	2.146	0.831
H9	-2.146	0.831
H10	2.156	-1.677
H11	-2.156	-1.677
H12	0.000	-2.927

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3460	2.3575	2.3575	3.6223	3.6223	4.1158	2.5892	2.5892	4.5061	4.5061	5.2075
C2	1.3460		1.3902	1.3902	2.3958	2.3958	2.7698	2.1483	2.1483	3.3860	3.3860	3.8615
C3	2.3575	1.3902		2.4321	1.3955	2.7967	2.4233	1.0911	3.4100	2.1532	3.8890	3.4119
C4	2.3575	1.3902	2.4321		2.7967	1.3955	2.4233	3.4100	1.0911	3.8890	2.1532	3.4119
C5	3.6223	2.3958	1.3955	2.7967		2.4153	1.3962	2.1787	3.8875	1.0923	3.4071	2.1612
C6	3.6223	2.3958	2.7967	1.3955	2.4153		1.3962	3.8875	2.1787	3.4071	1.0923	2.1612
C7	4.1158	2.7698	2.4233	2.4233	1.3962	1.3962		3.4231	3.4231	2.1620	2.1620	1.0917
H8	2.5892	2.1483	1.0911	3.4100	2.1787	3.8875	3.4231		4.2918	2.5080	4.9797	4.3281
H9	2.5892	2.1483	3.4100	1.0911	3.8875	2.1787	3.4231	4.2918		4.9797	2.5080	4.3281
H10	4.5061	3.3860	2.1532	3.8890	1.0923	3.4071	2.1620	2.5080	4.9797		4.3122	2.4926
H11	4.5061	3.3860	3.8890	2.1532	3.4071	1.0923	2.1620	4.9797	2.5080	4.3122		2.4926
H12	5.2075	3.8615	3.4119	3.4119	2.1612	2.1612	1.0917	4.3281	4.3281	2.4926	2.4926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.986	F1	C2	C4	118.986
C2	C3	C5	118.642	C2	C3	H8	119.467
C2	C4	C6	118.642	C2	C4	H9	119.467
C3	C2	C4	122.028	C3	C5	C7	120.466
C3	C5	H10	119.390	C4	C6	C7	120.466
C4	C6	H11	119.390	C5	C3	H8	121.891
C5	C7	C6	119.756	C5	C7	H12	120.122
C6	C4	H9	121.891	C6	C7	H12	120.122
C7	C5	H10	120.144	C7	C6	H11	120.144

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.172
2	C	0.144
3	C	-0.025
4	C	-0.025
5	C	0.006
6	C	0.006
7	C	-0.004
8	H	0.020
9	H	0.020
10	H	0.012
11	H	0.012
12	H	0.007

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)