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	hartrees
Energy at 0K	-331.411698
Energy at 298.15K	-331.417304
Nuclear repulsion energy	269.815949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3096	0.11
2	A₁	3242	3085	16.60
3	A₁	3220	3064	0.29
4	A₁	1686	1604	53.74
5	A₁	1555	1480	87.30
6	A₁	1301	1238	81.59
7	A₁	1187	1129	6.53
8	A₁	1055	1003	3.50
9	A₁	1025	975	0.26
10	A₁	838	797	20.23
11	A₁	526	500	3.51
12	A₂	976	928	0.00
13	A₂	839	799	0.00
14	A₂	426	405	0.00
15	B₁	997	948	0.07
16	B₁	909	865	7.93
17	B₁	769	732	73.49
18	B₁	700	666	9.13
19	B₁	515	490	6.40
20	B₁	243	231	0.08
21	B₂	3252	3094	5.14
22	B₂	3228	3072	9.51
23	B₂	1683	1601	9.83
24	B₂	1507	1434	1.22
25	B₂	1387	1320	0.46
26	B₂	1332	1268	0.38
27	B₂	1187	1130	0.21
28	B₂	1103	1050	7.50
29	B₂	626	596	0.12
30	B₂	408	388	1.97

Atom	y (Å)	z (Å)
F1	0.000	2.272
C2	0.000	0.931
C3	1.214	0.260
C4	-1.214	0.260
C5	1.205	-1.131
C6	-1.205	-1.131
C7	0.000	-1.830
H8	2.137	0.826
H9	-2.137	0.826
H10	2.146	-1.669
H11	-2.146	-1.669
H12	0.000	-2.914

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3413	2.3498	2.3498	3.6106	3.6106	4.1026	2.5804	2.5804	4.4881	4.4881	5.1865
C2	1.3413		1.3866	1.3866	2.3884	2.3884	2.7613	2.1397	2.1397	3.3717	3.3717	3.8452
C3	2.3498	1.3866		2.4272	1.3916	2.7900	2.4172	1.0833	3.3982	2.1431	3.8745	3.3984
C4	2.3498	1.3866	2.4272		2.7900	1.3916	2.4172	3.3982	1.0833	3.8745	2.1431	3.3984
C5	3.6106	2.3884	1.3916	2.7900		2.4091	1.3927	2.1685	3.8729	1.0845	3.3937	2.1516
C6	3.6106	2.3884	2.7900	1.3916	2.4091		1.3927	3.8729	2.1685	3.3937	1.0845	2.1516
C7	4.1026	2.7613	2.4172	2.4172	1.3927	1.3927		3.4096	3.4096	2.1522	2.1522	1.0839
H8	2.5804	2.1397	1.0833	3.3982	2.1685	3.8729	3.4096		4.2743	2.4957	4.9574	4.3080
H9	2.5804	2.1397	3.3982	1.0833	3.8729	2.1685	3.4096	4.2743		4.9574	2.4957	4.3080
H10	4.4881	3.3717	2.1431	3.8745	1.0845	3.3937	2.1522	2.4957	4.9574		4.2924	2.4811
H11	4.4881	3.3717	3.8745	2.1431	3.3937	1.0845	2.1522	4.9574	2.4957	4.2924		2.4811
H12	5.1865	3.8452	3.3984	3.3984	2.1516	2.1516	1.0839	4.3080	4.3080	2.4811	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.932	F1	C2	C4	118.932
C2	C3	C5	118.561	C2	C3	H8	119.558
C2	C4	C6	118.561	C2	C4	H9	119.558
C3	C2	C4	122.136	C3	C5	C7	120.496
C3	C5	H10	119.371	C4	C6	C7	120.496
C4	C6	H11	119.371	C5	C3	H8	121.881
C5	C7	C6	119.750	C5	C7	H12	120.125
C6	C4	H9	121.881	C6	C7	H12	120.125
C7	C5	H10	120.133	C7	C6	H11	120.133

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: mPW1PW91/6-31G**

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	-0.302
2	C	0.362
3	C	-0.183
4	C	-0.183
5	C	-0.128
6	C	-0.128
7	C	-0.129
8	H	0.145
9	H	0.145
10	H	0.136
11	H	0.136
12	H	0.131

<r²>	180.610
(<r²>)^1/2	13.439

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)