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	hartrees
Energy at 0K	-331.373618
Energy at 298.15K	-331.379232
HF Energy	-331.373618
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3091	0.76
2	A₁	3247	3080	20.40
3	A₁	3226	3060	0.21
4	A₁	1695	1608	50.74
5	A₁	1565	1484	84.58
6	A₁	1299	1232	85.64
7	A₁	1201	1139	7.37
8	A₁	1060	1005	3.70
9	A₁	1029	976	0.13
10	A₁	839	796	21.43
11	A₁	529	502	4.01
12	A₂	985	934	0.00
13	A₂	849	806	0.00
14	A₂	428	406	0.00
15	B₁	1004	952	0.12
16	B₁	918	871	9.75
17	B₁	772	732	74.41
18	B₁	704	667	11.05
19	B₁	518	491	6.22
20	B₁	243	231	0.07
21	B₂	3256	3088	8.14
22	B₂	3235	3068	10.71
23	B₂	1693	1606	10.03
24	B₂	1517	1439	1.41
25	B₂	1365	1295	0.74
26	B₂	1343	1274	0.10
27	B₂	1197	1136	0.41
28	B₂	1111	1054	7.30
29	B₂	631	598	0.12
30	B₂	412	391	2.04

Atom	y (Å)	z (Å)
F1	0.000	2.273
C2	0.000	0.927
C3	1.214	0.260
C4	-1.214	0.260
C5	1.205	-1.131
C6	-1.205	-1.131
C7	0.000	-1.829
H8	2.139	0.828
H9	-2.139	0.828
H10	2.147	-1.670
H11	-2.147	-1.670
H12	0.000	-2.914

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3459	2.3506	2.3506	3.6110	3.6110	4.1018	2.5812	2.5812	4.4899	4.4899	5.1870
C2	1.3459		1.3854	1.3854	2.3850	2.3850	2.7559	2.1409	2.1409	3.3700	3.3700	3.8412
C3	2.3506	1.3854		2.4288	1.3915	2.7910	2.4166	1.0843	3.4006	2.1442	3.8765	3.3988
C4	2.3506	1.3854	2.4288		2.7910	1.3915	2.4166	3.4006	1.0843	3.8765	2.1442	3.3988
C5	3.6110	2.3850	1.3915	2.7910		2.4099	1.3924	2.1698	3.8750	1.0855	3.3951	2.1519
C6	3.6110	2.3850	2.7910	1.3915	2.4099		1.3924	3.8750	2.1698	3.3951	1.0855	2.1519
C7	4.1018	2.7559	2.4166	2.4166	1.3924	1.3924		3.4103	3.4103	2.1529	2.1529	1.0852
H8	2.5812	2.1409	1.0843	3.4006	2.1698	3.8750	3.4103		4.2771	2.4979	4.9605	4.3097
H9	2.5812	2.1409	3.4006	1.0843	3.8750	2.1698	3.4103	4.2771		4.9605	2.4979	4.3097
H10	4.4899	3.3700	2.1442	3.8765	1.0855	3.3951	2.1529	2.4979	4.9605		4.2942	2.4813
H11	4.4899	3.3700	3.8765	2.1442	3.3951	1.0855	2.1529	4.9605	2.4979	4.2942		2.4813
H12	5.1870	3.8412	3.3988	3.3988	2.1519	2.1519	1.0852	4.3097	4.3097	2.4813	2.4813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.766	F1	C2	C4	118.766
C2	C3	C5	118.376	C2	C3	H8	119.697
C2	C4	C6	118.376	C2	C4	H9	119.697
C3	C2	C4	122.469	C3	C5	C7	120.464
C3	C5	H10	119.395	C4	C6	C7	120.464
C4	C6	H11	119.395	C5	C3	H8	121.927
C5	C7	C6	119.852	C5	C7	H12	120.074
C6	C4	H9	121.927	C6	C7	H12	120.074
C7	C5	H10	120.141	C7	C6	H11	120.141

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: wB97X-D/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	-0.305
2	C	0.390
3	C	-0.239
4	C	-0.239
5	C	-0.166
6	C	-0.166
7	C	-0.170
8	H	0.186
9	H	0.186
10	H	0.176
11	H	0.176
12	H	0.171

<r²>	180.721
(<r²>)^1/2	13.443

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)