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	hartrees
Energy at 0K	-331.521703
Energy at 298.15K	-331.527255
HF Energy	-331.521703
Nuclear repulsion energy	269.374421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3098	0.06
2	A₁	3198	3086	24.25
3	A₁	3174	3063	0.30
4	A₁	1635	1577	45.02
5	A₁	1524	1471	76.10
6	A₁	1270	1225	86.34
7	A₁	1174	1133	8.91
8	A₁	1037	1001	2.52
9	A₁	1010	974	0.01
10	A₁	820	792	19.63
11	A₁	513	495	3.20
12	A₂	957	924	0.00
13	A₂	842	812	0.00
14	A₂	419	404	0.00
15	B₁	983	949	0.24
16	B₁	908	876	6.40
17	B₁	771	744	57.06
18	B₁	700	675	8.85
19	B₁	512	494	5.86
20	B₁	240	231	0.06
21	B₂	3208	3096	10.49
22	B₂	3183	3072	11.91
23	B₂	1637	1580	8.62
24	B₂	1482	1430	1.20
25	B₂	1355	1307	0.28
26	B₂	1314	1268	0.12
27	B₂	1175	1134	0.21
28	B₂	1086	1048	6.06
29	B₂	611	590	0.10
30	B₂	396	382	1.80

Atom	y (Å)	z (Å)
F1	0.000	2.276
C2	0.000	0.931
C3	1.217	0.261
C4	-1.217	0.261
C5	1.207	-1.133
C6	-1.207	-1.133
C7	0.000	-1.833
H8	2.140	0.828
H9	-2.140	0.828
H10	2.149	-1.672
H11	-2.149	-1.672
H12	0.000	-2.918

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3446	2.3536	2.3536	3.6165	3.6165	4.1087	2.5838	2.5838	4.4950	4.4950	5.1934
C2	1.3446		1.3889	1.3889	2.3915	2.3915	2.7641	2.1427	2.1427	3.3758	3.3758	3.8488
C3	2.3536	1.3889		2.4330	1.3944	2.7959	2.4216	1.0840	3.4043	2.1464	3.8812	3.4034
C4	2.3536	1.3889	2.4330		2.7959	1.3944	2.4216	3.4043	1.0840	3.8812	2.1464	3.4034
C5	3.6165	2.3915	1.3944	2.7959		2.4138	1.3950	2.1724	3.8796	1.0853	3.3988	2.1540
C6	3.6165	2.3915	2.7959	1.3944	2.4138		1.3950	3.8796	2.1724	3.3988	1.0853	2.1540
C7	4.1087	2.7641	2.4216	2.4216	1.3950	1.3950		3.4150	3.4150	2.1549	2.1549	1.0847
H8	2.5838	2.1427	1.0840	3.4043	2.1724	3.8796	3.4150		4.2804	2.5006	4.9648	4.3141
H9	2.5838	2.1427	3.4043	1.0840	3.8796	2.1724	3.4150	4.2804		4.9648	2.5006	4.3141
H10	4.4950	3.3758	2.1464	3.8812	1.0853	3.3988	2.1549	2.5006	4.9648		4.2978	2.4837
H11	4.4950	3.3758	3.8812	2.1464	3.3988	1.0853	2.1549	4.9648	2.5006	4.2978		2.4837
H12	5.1934	3.8488	3.4034	3.4034	2.1540	2.1540	1.0847	4.3141	4.3141	2.4837	2.4837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.854	F1	C2	C4	118.854
C2	C3	C5	118.460	C2	C3	H8	119.590
C2	C4	C6	118.460	C2	C4	H9	119.590
C3	C2	C4	122.293	C3	C5	C7	120.488
C3	C5	H10	119.379	C4	C6	C7	120.488
C4	C6	H11	119.379	C5	C3	H8	121.950
C5	C7	C6	119.812	C5	C7	H12	120.094
C6	C4	H9	121.950	C6	C7	H12	120.094
C7	C5	H10	120.134	C7	C6	H11	120.134

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)