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	hartrees
Energy at 0K	-331.426822
Energy at 298.15K	-331.432420
Nuclear repulsion energy	269.483540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3095	0.05
2	A₁	3241	3085	14.66
3	A₁	3219	3064	0.12
4	A₁	1672	1592	56.48
5	A₁	1544	1469	89.27
6	A₁	1270	1209	102.87
7	A₁	1184	1127	10.63
8	A₁	1052	1001	5.89
9	A₁	1023	974	0.42
10	A₁	831	791	26.99
11	A₁	524	499	4.90
12	A₂	983	935	0.00
13	A₂	839	799	0.00
14	A₂	424	403	0.00
15	B₁	1002	953	0.12
16	B₁	917	873	8.66
17	B₁	772	735	86.51
18	B₁	695	662	19.46
19	B₁	511	487	11.46
20	B₁	239	228	0.05
21	B₂	3251	3094	3.34
22	B₂	3228	3073	8.66
23	B₂	1678	1597	9.35
24	B₂	1501	1428	0.99
25	B₂	1385	1318	0.12
26	B₂	1333	1269	0.90
27	B₂	1186	1128	0.09
28	B₂	1101	1048	8.48
29	B₂	624	594	0.19
30	B₂	407	387	2.18

Atom	y (Å)	z (Å)
F1	0.000	2.276
C2	0.000	0.927
C3	1.216	0.261
C4	-1.216	0.261
C5	1.206	-1.132
C6	-1.206	-1.132
C7	0.000	-1.831
H8	2.140	0.827
H9	-2.140	0.827
H10	2.148	-1.671
H11	-2.148	-1.671
H12	0.000	-2.916

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3497	2.3538	2.3538	3.6159	3.6159	4.1077	2.5840	2.5840	4.4939	4.4939	5.1919
C2	1.3497		1.3862	1.3862	2.3864	2.3864	2.7580	2.1418	2.1418	3.3707	3.3707	3.8423
C3	2.3538	1.3862		2.4317	1.3935	2.7941	2.4199	1.0835	3.4028	2.1451	3.8789	3.4012
C4	2.3538	1.3862	2.4317		2.7941	1.3935	2.4199	3.4028	1.0835	3.8789	2.1451	3.4012
C5	3.6159	2.3864	1.3935	2.7941		2.4121	1.3939	2.1708	3.8773	1.0847	3.3966	2.1526
C6	3.6159	2.3864	2.7941	1.3935	2.4121		1.3939	3.8773	2.1708	3.3966	1.0847	2.1526
C7	4.1077	2.7580	2.4199	2.4199	1.3939	1.3939		3.4126	3.4126	2.1535	2.1535	1.0842
H8	2.5840	2.1418	1.0835	3.4028	2.1708	3.8773	3.4126		4.2790	2.4986	4.9620	4.3112
H9	2.5840	2.1418	3.4028	1.0835	3.8773	2.1708	3.4126	4.2790		4.9620	2.4986	4.3112
H10	4.4939	3.3707	2.1451	3.8789	1.0847	3.3966	2.1535	2.4986	4.9620		4.2951	2.4820
H11	4.4939	3.3707	3.8789	2.1451	3.3966	1.0847	2.1535	4.9620	2.4986	4.2951		2.4820
H12	5.1919	3.8423	3.4012	3.4012	2.1526	2.1526	1.0842	4.3112	4.3112	2.4820	2.4820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.704	F1	C2	C4	118.704
C2	C3	C5	118.302	C2	C3	H8	119.778
C2	C4	C6	118.302	C2	C4	H9	119.778
C3	C2	C4	122.591	C3	C5	C7	120.491
C3	C5	H10	119.376	C4	C6	C7	120.491
C4	C6	H11	119.376	C5	C3	H8	121.920
C5	C7	C6	119.823	C5	C7	H12	120.088
C6	C4	H9	121.920	C6	C7	H12	120.088
C7	C5	H10	120.134	C7	C6	H11	120.134

All results from a given calculation for C₆H₅F (Fluorobenzene)

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

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	-0.327
2	C	-0.254
3	C	0.165
4	C	0.165
5	C	-0.233
6	C	-0.233
7	C	-0.130
8	H	0.175
9	H	0.175
10	H	0.167
11	H	0.167
12	H	0.163

<r²>	181.706
(<r²>)^1/2	13.480

All results from a given calculation for C6H5F (Fluorobenzene)

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

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)