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	hartrees
Energy at 0K	-331.357244
Energy at 298.15K	-331.362798
Nuclear repulsion energy	269.315536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3096	0.00
2	A₁	3223	3083	21.24
3	A₁	3201	3062	0.17
4	A₁	1674	1601	50.67
5	A₁	1550	1483	81.79
6	A₁	1290	1234	84.87
7	A₁	1188	1136	6.96
8	A₁	1052	1006	3.58
9	A₁	1021	976	0.14
10	A₁	832	796	20.41
11	A₁	523	501	3.59
12	A₂	963	921	0.00
13	A₂	833	797	0.00
14	A₂	423	405	0.00
15	B₁	987	944	0.10
16	B₁	902	863	7.90
17	B₁	765	732	74.62
18	B₁	695	665	8.68
19	B₁	511	489	6.44
20	B₁	241	231	0.07
21	B₂	3234	3094	7.52
22	B₂	3210	3071	11.74
23	B₂	1671	1599	9.57
24	B₂	1504	1439	1.12
25	B₂	1382	1323	0.35
26	B₂	1334	1276	0.30
27	B₂	1189	1138	0.25
28	B₂	1102	1054	7.29
29	B₂	624	597	0.12
30	B₂	406	388	1.92

Atom	y (Å)	z (Å)
F1	0.000	2.277
C2	0.000	0.932
C3	1.216	0.260
C4	-1.216	0.260
C5	1.207	-1.134
C6	-1.207	-1.134
C7	0.000	-1.833
H8	2.141	0.828
H9	-2.141	0.828
H10	2.150	-1.673
H11	-2.150	-1.673
H12	0.000	-2.920

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3453	2.3549	2.3549	3.6179	3.6179	4.1104	2.5857	2.5857	4.4975	4.4975	5.1968
C2	1.3453		1.3889	1.3889	2.3921	2.3921	2.7652	2.1437	2.1437	3.3777	3.3777	3.8515
C3	2.3549	1.3889		2.4314	1.3939	2.7947	2.4209	1.0855	3.4045	2.1473	3.8816	3.4044
C4	2.3549	1.3889	2.4314		2.7947	1.3939	2.4209	3.4045	1.0855	3.8816	2.1473	3.4044
C5	3.6179	2.3921	1.3939	2.7947		2.4132	1.3948	2.1725	3.8799	1.0869	3.3998	2.1554
C6	3.6179	2.3921	2.7947	1.3939	2.4132		1.3948	3.8799	2.1725	3.3998	1.0869	2.1554
C7	4.1104	2.7652	2.4209	2.4209	1.3948	1.3948		3.4154	3.4154	2.1561	2.1561	1.0864
H8	2.5857	2.1437	1.0855	3.4045	2.1725	3.8799	3.4154		4.2823	2.5007	4.9668	4.3158
H9	2.5857	2.1437	3.4045	1.0855	3.8799	2.1725	3.4154	4.2823		4.9668	2.5007	4.3158
H10	4.4975	3.3777	2.1473	3.8816	1.0869	3.3998	2.1561	2.5007	4.9668		4.3003	2.4854
H11	4.4975	3.3777	3.8816	2.1473	3.3998	1.0869	2.1561	4.9668	2.5007	4.3003		2.4854
H12	5.1968	3.8515	3.4044	3.4044	2.1554	2.1554	1.0864	4.3158	4.3158	2.4854	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.919	F1	C2	C4	118.919
C2	C3	C5	118.545	C2	C3	H8	119.573
C2	C4	C6	118.545	C2	C4	H9	119.573
C3	C2	C4	122.163	C3	C5	C7	120.482
C3	C5	H10	119.385	C4	C6	C7	120.482
C4	C6	H11	119.385	C5	C3	H8	121.882
C5	C7	C6	119.782	C5	C7	H12	120.109
C6	C4	H9	121.882	C6	C7	H12	120.109
C7	C5	H10	120.133	C7	C6	H11	120.133

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3PW91/6-31G*

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	-0.298
2	C	0.385
3	C	-0.233
4	C	-0.233
5	C	-0.164
6	C	-0.164
7	C	-0.164
8	H	0.181
9	H	0.181
10	H	0.171
11	H	0.171
12	H	0.167

<r²>	181.193
(<r²>)^1/2	13.461

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)