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	hartrees
Energy at 0K	-329.596707
Energy at 298.15K	-329.602469
Nuclear repulsion energy	268.942046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3102	0.00
2	A₁	3250	3086	10.43
3	A₁	3227	3064	0.01
4	A₁	1672	1588	54.07
5	A₁	1568	1489	62.41
6	A₁	1325	1258	42.47
7	A₁	1227	1166	4.15
8	A₁	1065	1011	2.44
9	A₁	1048	995	1.16
10	A₁	849	806	14.70
11	A₁	544	517	2.75
12	A₂	1032	980	0.00
13	A₂	879	835	0.00
14	A₂	444	422	0.00
15	B₁	1055	1002	2.36
16	B₁	973	924	19.64
17	B₁	809	768	72.58
18	B₁	741	704	49.31
19	B₁	535	508	11.20
20	B₁	252	239	0.08
21	B₂	3263	3099	1.99
22	B₂	3236	3073	6.37
23	B₂	1652	1569	12.06
24	B₂	1518	1442	2.93
25	B₂	1384	1315	0.39
26	B₂	1351	1283	0.01
27	B₂	1233	1171	0.53
28	B₂	1119	1062	8.40
29	B₂	655	622	0.11
30	B₂	395	375	1.95

Atom	y (Å)	z (Å)
F1	0.000	2.299
C2	0.000	0.934
C3	1.207	0.253
C4	-1.207	0.253
C5	1.205	-1.139
C6	-1.205	-1.139
C7	0.000	-1.839
H8	2.131	0.815
H9	-2.131	0.815
H10	2.146	-1.675
H11	-2.146	-1.675
H12	0.000	-2.922

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3650	2.3758	2.3758	3.6430	3.6430	4.1384	2.5970	2.5970	4.5165	4.5165	5.2210
C2	1.3650		1.3862	1.3862	2.3977	2.3977	2.7734	2.1344	2.1344	3.3782	3.3782	3.8559
C3	2.3758	1.3862		2.4148	1.3917	2.7852	2.4157	1.0812	3.3854	2.1443	3.8681	3.3967
C4	2.3758	1.3862	2.4148		2.7852	1.3917	2.4157	3.3854	1.0812	3.8681	2.1443	3.3967
C5	3.6430	2.3977	1.3917	2.7852		2.4103	1.3940	2.1620	3.8662	1.0829	3.3938	2.1522
C6	3.6430	2.3977	2.7852	1.3917	2.4103		1.3940	3.8662	2.1620	3.3938	1.0829	2.1522
C7	4.1384	2.7734	2.4157	2.4157	1.3940	1.3940		3.4039	3.4039	2.1523	2.1523	1.0826
H8	2.5970	2.1344	1.0812	3.3854	2.1620	3.8662	3.4039		4.2622	2.4900	4.9490	4.3018
H9	2.5970	2.1344	3.3854	1.0812	3.8662	2.1620	3.4039	4.2622		4.9490	2.4900	4.3018
H10	4.5165	3.3782	2.1443	3.8681	1.0829	3.3938	2.1523	2.4900	4.9490		4.2920	2.4819
H11	4.5165	3.3782	3.8681	2.1443	3.3938	1.0829	2.1523	4.9490	2.4900	4.2920		2.4819
H12	5.2210	3.8559	3.3967	3.3967	2.1522	2.1522	1.0826	4.3018	4.3018	2.4819	2.4819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	119.427	F1	C2	C4	119.427
C2	C3	C5	119.335	C2	C3	H8	119.258
C2	C4	C6	119.335	C2	C4	H9	119.258
C3	C2	C4	121.146	C3	C5	C7	120.261
C3	C5	H10	119.591	C4	C6	C7	120.261
C4	C6	H11	119.591	C5	C3	H8	121.407
C5	C7	C6	119.661	C5	C7	H12	120.169
C6	C4	H9	121.407	C6	C7	H12	120.169
C7	C5	H10	120.148	C7	C6	H11	120.148

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: mPW1PW91/3-21G*

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	-0.305
2	C	0.301
3	C	-0.257
4	C	-0.257
5	C	-0.221
6	C	-0.221
7	C	-0.225
8	H	0.247
9	H	0.247
10	H	0.232
11	H	0.232
12	H	0.227

<r²>	182.276
(<r²>)^1/2	13.501

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)