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	hartrees
Energy at 0K	-331.404132
Energy at 298.15K	-331.409721
Nuclear repulsion energy	269.771218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3088	0.07
2	A₁	3245	3078	19.42
3	A₁	3223	3056	0.26
4	A₁	1689	1602	53.13
5	A₁	1561	1481	85.02
6	A₁	1303	1236	84.00
7	A₁	1194	1133	6.59
8	A₁	1058	1004	3.66
9	A₁	1027	974	0.21
10	A₁	838	795	20.31
11	A₁	526	499	3.48
12	A₂	972	922	0.00
13	A₂	840	797	0.00
14	A₂	426	404	0.00
15	B₁	995	944	0.10
16	B₁	910	863	8.46
17	B₁	770	730	75.97
18	B₁	700	664	9.35
19	B₁	515	489	6.58
20	B₁	243	231	0.06
21	B₂	3255	3087	6.82
22	B₂	3232	3065	10.67
23	B₂	1686	1598	9.79
24	B₂	1514	1435	1.22
25	B₂	1388	1316	0.43
26	B₂	1341	1272	0.31
27	B₂	1194	1132	0.24
28	B₂	1109	1051	7.41
29	B₂	627	594	0.12
30	B₂	408	387	1.98

Atom	y (Å)	z (Å)
F1	0.000	2.273
C2	0.000	0.931
C3	1.214	0.260
C4	-1.214	0.260
C5	1.205	-1.132
C6	-1.205	-1.132
C7	0.000	-1.831
H8	2.138	0.827
H9	-2.138	0.827
H10	2.147	-1.670
H11	-2.147	-1.670
H12	0.000	-2.915

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3414	2.3500	2.3500	3.6111	3.6111	4.1033	2.5809	2.5809	4.4890	4.4890	5.1878
C2	1.3414		1.3867	1.3867	2.3888	2.3888	2.7619	2.1403	2.1403	3.3726	3.3726	3.8464
C3	2.3500	1.3867		2.4272	1.3918	2.7902	2.4175	1.0839	3.3988	2.1438	3.8753	3.3994
C4	2.3500	1.3867	2.4272		2.7902	1.3918	2.4175	3.3988	1.0839	3.8753	2.1438	3.3994
C5	3.6111	2.3888	1.3918	2.7902		2.4096	1.3929	2.1690	3.8738	1.0851	3.3947	2.1524
C6	3.6111	2.3888	2.7902	1.3918	2.4096		1.3929	3.8738	2.1690	3.3947	1.0851	2.1524
C7	4.1033	2.7619	2.4175	2.4175	1.3929	1.3929		3.4103	3.4103	2.1531	2.1531	1.0845
H8	2.5809	2.1403	1.0839	3.3988	2.1690	3.8738	3.4103		4.2754	2.4962	4.9588	4.3093
H9	2.5809	2.1403	3.3988	1.0839	3.8738	2.1690	3.4103	4.2754		4.9588	2.4962	4.3093
H10	4.4890	3.3726	2.1438	3.8753	1.0851	3.3947	2.1531	2.4962	4.9588		4.2941	2.4821
H11	4.4890	3.3726	3.8753	2.1438	3.3947	1.0851	2.1531	4.9588	2.4962	4.2941		2.4821
H12	5.1878	3.8464	3.3994	3.3994	2.1524	2.1524	1.0845	4.3093	4.3093	2.4821	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.940	F1	C2	C4	118.940
C2	C3	C5	118.578	C2	C3	H8	119.559
C2	C4	C6	118.578	C2	C4	H9	119.559
C3	C2	C4	122.120	C3	C5	C7	120.489
C3	C5	H10	119.368	C4	C6	C7	120.489
C4	C6	H11	119.368	C5	C3	H8	121.863
C5	C7	C6	119.748	C5	C7	H12	120.126
C6	C4	H9	121.863	C6	C7	H12	120.126
C7	C5	H10	120.144	C7	C6	H11	120.144

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	0.390
3	C	-0.240
4	C	-0.240
5	C	-0.170
6	C	-0.170
7	C	-0.171
8	H	0.187
9	H	0.187
10	H	0.178
11	H	0.178
12	H	0.173

<r²>	180.655
(<r²>)^1/2	13.441

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)