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	hartrees
Energy at 0K	-331.220013
Energy at 298.15K	-331.225427
HF Energy	-331.220013
Nuclear repulsion energy	268.459919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3100	0.40
2	A₁	3128	3090	15.01
3	A₁	3107	3069	0.26
4	A₁	1592	1573	44.89
5	A₁	1480	1462	79.74
6	A₁	1214	1199	95.84
7	A₁	1139	1126	13.51
8	A₁	1015	1002	3.65
9	A₁	994	982	0.03
10	A₁	804	794	25.06
11	A₁	509	503	4.74
12	A₂	932	920	0.00
13	A₂	799	790	0.00
14	A₂	408	404	0.00
15	B₁	945	934	0.03
16	B₁	874	863	6.41
17	B₁	741	732	64.72
18	B₁	675	667	17.80
19	B₁	493	487	11.25
20	B₁	228	225	0.03
21	B₂	3136	3098	4.76
22	B₂	3115	3078	8.24
23	B₂	1601	1581	8.70
24	B₂	1445	1427	1.02
25	B₂	1349	1333	0.04
26	B₂	1285	1270	0.66
27	B₂	1144	1130	0.12
28	B₂	1061	1049	7.85
29	B₂	605	598	0.19
30	B₂	394	389	1.66

Atom	y (Å)	z (Å)
F1	0.000	2.288
C2	0.000	0.930
C3	1.219	0.260
C4	-1.219	0.260
C5	1.209	-1.137
C6	-1.209	-1.137
C7	0.000	-1.837
H8	2.148	0.829
H9	-2.148	0.829
H10	2.156	-1.679
H11	-2.156	-1.679
H12	0.000	-2.927

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3577	2.3664	2.3664	3.6324	3.6324	4.1255	2.5966	2.5966	4.5151	4.5151	5.2156
C2	1.3577		1.3913	1.3913	2.3952	2.3952	2.7678	2.1506	2.1506	3.3848	3.3848	3.8579
C3	2.3664	1.3913		2.4383	1.3971	2.8016	2.4260	1.0897	3.4151	2.1534	3.8922	3.4127
C4	2.3664	1.3913	2.4383		2.8016	1.3971	2.4260	3.4151	1.0897	3.8922	2.1534	3.4127
C5	3.6324	2.3952	1.3971	2.8016		2.4186	1.3974	2.1791	3.8910	1.0906	3.4084	2.1606
C6	3.6324	2.3952	2.8016	1.3971	2.4186		1.3974	3.8910	2.1791	3.4084	1.0906	2.1606
C7	4.1255	2.7678	2.4260	2.4260	1.3974	1.3974		3.4244	3.4244	2.1615	2.1615	1.0901
H8	2.5966	2.1506	1.0897	3.4151	2.1791	3.8910	3.4244		4.2964	2.5086	4.9816	4.3277
H9	2.5966	2.1506	3.4151	1.0897	3.8910	2.1791	3.4244	4.2964		4.9816	2.5086	4.3277
H10	4.5151	3.3848	2.1534	3.8922	1.0906	3.4084	2.1615	2.5086	4.9816		4.3114	2.4911
H11	4.5151	3.3848	3.8922	2.1534	3.4084	1.0906	2.1615	4.9816	2.5086	4.3114		2.4911
H12	5.2156	3.8579	3.4127	3.4127	2.1606	2.1606	1.0901	4.3277	4.3277	2.4911	2.4911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.808	F1	C2	C4	118.808
C2	C3	C5	118.405	C2	C3	H8	119.687
C2	C4	C6	118.405	C2	C4	H9	119.687
C3	C2	C4	122.384	C3	C5	C7	120.479
C3	C5	H10	119.398	C4	C6	C7	120.479
C4	C6	H11	119.398	C5	C3	H8	121.908
C5	C7	C6	119.849	C5	C7	H12	120.075
C6	C4	H9	121.908	C6	C7	H12	120.075
C7	C5	H10	120.123	C7	C6	H11	120.123

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.168
2	C	0.215
3	C	-0.139
4	C	-0.139
5	C	-0.111
6	C	-0.111
7	C	-0.112
8	H	0.110
9	H	0.110
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	182.990
(<r²>)^1/2	13.527

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)