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	hartrees
Energy at 0K	-331.613100
Energy at 298.15K	-331.618728
HF Energy	-331.613100
Nuclear repulsion energy	269.846699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3098	0.23
2	A₁	3191	3088	14.89
3	A₁	3170	3067	0.10
4	A₁	1634	1581	50.06
5	A₁	1527	1478	76.18
6	A₁	1244	1203	107.16
7	A₁	1177	1138	14.85
8	A₁	1041	1007	3.87
9	A₁	1024	990	0.31
10	A₁	824	797	27.52
11	A₁	525	508	5.98
12	A₂	985	953	0.00
13	A₂	839	812	0.00
14	A₂	426	412	0.00
15	B₁	1007	974	0.21
16	B₁	921	892	7.57
17	B₁	775	750	65.73
18	B₁	699	676	21.53
19	B₁	511	494	9.89
20	B₁	238	230	0.08
21	B₂	3200	3096	4.33
22	B₂	3179	3076	8.24
23	B₂	1642	1589	8.29
24	B₂	1490	1442	1.02
25	B₂	1346	1302	0.40
26	B₂	1325	1282	0.43
27	B₂	1179	1141	0.16
28	B₂	1091	1056	6.69
29	B₂	628	608	0.14
30	B₂	407	394	1.92

Atom	y (Å)	z (Å)
F1	0.000	2.276
C2	0.000	0.929
C3	1.212	0.259
C4	-1.212	0.259
C5	1.204	-1.132
C6	-1.204	-1.132
C7	0.000	-1.830
H8	2.135	0.822
H9	-2.135	0.822
H10	2.142	-1.670
H11	-2.142	-1.670
H12	0.000	-2.911

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3466	2.3534	2.3534	3.6144	3.6144	4.1059	2.5827	2.5827	4.4899	4.4899	5.1869
C2	1.3466		1.3854	1.3854	2.3872	2.3872	2.7593	2.1374	2.1374	3.3682	3.3682	3.8403
C3	2.3534	1.3854		2.4249	1.3911	2.7880	2.4152	1.0807	3.3943	2.1412	3.8696	3.3938
C4	2.3534	1.3854	2.4249		2.7880	1.3911	2.4152	3.3943	1.0807	3.8696	2.1412	3.3938
C5	3.6144	2.3872	1.3911	2.7880		2.4074	1.3914	2.1648	3.8685	1.0816	3.3888	2.1478
C6	3.6144	2.3872	2.7880	1.3911	2.4074		1.3914	3.8685	2.1648	3.3888	1.0816	2.1478
C7	4.1059	2.7593	2.4152	2.4152	1.3914	1.3914		3.4046	3.4046	2.1481	2.1481	1.0810
H8	2.5827	2.1374	1.0807	3.3943	2.1648	3.8685	3.4046		4.2695	2.4922	4.9500	4.3005
H9	2.5827	2.1374	3.3943	1.0807	3.8685	2.1648	3.4046	4.2695		4.9500	2.4922	4.3005
H10	4.4899	3.3682	2.1412	3.8696	1.0816	3.3888	2.1481	2.4922	4.9500		4.2843	2.4757
H11	4.4899	3.3682	3.8696	2.1412	3.3888	1.0816	2.1481	4.9500	2.4922	4.2843		2.4757
H12	5.1869	3.8403	3.3938	3.3938	2.1478	2.1478	1.0810	4.3005	4.3005	2.4757	2.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.940	F1	C2	C4	118.940
C2	C3	C5	118.581	C2	C3	H8	119.644
C2	C4	C6	118.581	C2	C4	H9	119.644
C3	C2	C4	122.120	C3	C5	C7	120.460
C3	C5	H10	119.456	C4	C6	C7	120.460
C4	C6	H11	119.456	C5	C3	H8	121.775
C5	C7	C6	119.798	C5	C7	H12	120.101
C6	C4	H9	121.775	C6	C7	H12	120.101
C7	C5	H10	120.083	C7	C6	H11	120.083

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.486
2	C	0.595
3	C	-0.631
4	C	-0.631
5	C	-0.267
6	C	-0.267
7	C	-0.420
8	H	0.451
9	H	0.451
10	H	0.380
11	H	0.380
12	H	0.444

<r²>	181.616
(<r²>)^1/2	13.476

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)