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	hartrees
Energy at 0K	-331.287971
Energy at 298.15K	-331.293613
Nuclear repulsion energy	267.681405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3120	0.01
2	A₁	3240	3103	20.56
3	A₁	3215	3079	0.02
4	A₁	1669	1599	36.41
5	A₁	1554	1488	63.29
6	A₁	1268	1214	54.76
7	A₁	1210	1159	9.35
8	A₁	1061	1016	4.84
9	A₁	1038	994	0.03
10	A₁	827	792	20.98
11	A₁	529	506	4.67
12	A₂	1001	959	0.00
13	A₂	859	823	0.00
14	A₂	433	415	0.00
15	B₁	1028	984	0.20
16	B₁	935	895	8.82
17	B₁	781	748	99.60
18	B₁	711	681	13.82
19	B₁	510	489	6.92
20	B₁	242	232	0.34
21	B₂	3255	3118	6.07
22	B₂	3226	3089	12.58
23	B₂	1674	1604	10.19
24	B₂	1514	1450	2.32
25	B₂	1396	1337	0.01
26	B₂	1364	1307	0.45
27	B₂	1220	1168	0.22
28	B₂	1115	1068	7.53
29	B₂	642	615	0.11
30	B₂	392	375	2.82

Atom	y (Å)	z (Å)
F1	0.000	2.311
C2	0.000	0.922
C3	1.219	0.256
C4	-1.219	0.256
C5	1.211	-1.142
C6	-1.211	-1.142
C7	0.000	-1.842
H8	2.143	0.822
H9	-2.143	0.822
H10	2.152	-1.682
H11	-2.152	-1.682
H12	0.000	-2.927

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3891	2.3896	2.3896	3.6592	3.6592	4.1530	2.6097	2.6097	4.5359	4.5359	5.2379
C2	1.3891		1.3893	1.3893	2.3929	2.3929	2.7638	2.1454	2.1454	3.3780	3.3780	3.8487
C3	2.3896	1.3893		2.4385	1.3979	2.8036	2.4265	1.0833	3.4096	2.1505	3.8887	3.4083
C4	2.3896	1.3893	2.4385		2.8036	1.3979	2.4265	3.4096	1.0833	3.8887	2.1505	3.4083
C5	3.6592	2.3929	1.3979	2.8036		2.4221	1.3988	2.1736	3.8866	1.0851	3.4065	2.1570
C6	3.6592	2.3929	2.8036	1.3979	2.4221		1.3988	3.8866	2.1736	3.4065	1.0851	2.1570
C7	4.1530	2.7638	2.4265	2.4265	1.3988	1.3988		3.4188	3.4188	2.1584	2.1584	1.0849
H8	2.6097	2.1454	1.0833	3.4096	2.1736	3.8866	3.4188		4.2861	2.5034	4.9717	4.3179
H9	2.6097	2.1454	3.4096	1.0833	3.8866	2.1736	3.4188	4.2861		4.9717	2.5034	4.3179
H10	4.5359	3.3780	2.1505	3.8887	1.0851	3.4065	2.1584	2.5034	4.9717		4.3049	2.4867
H11	4.5359	3.3780	3.8887	2.1505	3.4065	1.0851	2.1584	4.9717	2.5034	4.3049		2.4867
H12	5.2379	3.8487	3.4083	3.4083	2.1570	2.1570	1.0849	4.3179	4.3179	2.4867	2.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.644	F1	C2	C4	118.644
C2	C3	C5	118.307	C2	C3	H8	119.868
C2	C4	C6	118.307	C2	C4	H9	119.868
C3	C2	C4	122.712	C3	C5	C7	120.365
C3	C5	H10	119.488	C4	C6	C7	120.365
C4	C6	H11	119.488	C5	C3	H8	121.825
C5	C7	C6	119.943	C5	C7	H12	120.029
C6	C4	H9	121.825	C6	C7	H12	120.029
C7	C5	H10	120.147	C7	C6	H11	120.147

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	-0.340
2	C	0.289
3	C	-0.175
4	C	-0.175
5	C	-0.165
6	C	-0.165
7	C	-0.155
8	H	0.187
9	H	0.187
10	H	0.172
11	H	0.172
12	H	0.168

<r²>	0.000
(<r²>)^1/2	0.000

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)