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	hartrees
Energy at 0K	-327.167408
Energy at 298.15K	-327.172687
Nuclear repulsion energy	266.271288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3100	3.99
2	A₁	3516	3090	6.50
3	A₁	3495	3072	0.32
4	A₁	1790	1573	39.95
5	A₁	1660	1459	76.84
6	A₁	1425	1252	18.40
7	A₁	1257	1105	2.25
8	A₁	1112	977	0.00
9	A₁	1063	934	0.35
10	A₁	872	766	2.73
11	A₁	535	471	0.54
12	A₂	1050	923	0.00
13	A₂	901	791	0.00
14	A₂	435	382	0.00
15	B₁	1070	940	0.14
16	B₁	964	847	3.68
17	B₁	802	705	38.47
18	B₁	743	653	4.49
19	B₁	524	460	2.00
20	B₁	243	214	0.00
21	B₂	3519	3093	22.11
22	B₂	3504	3079	0.13
23	B₂	1747	1535	7.75
24	B₂	1594	1401	4.56
25	B₂	1421	1249	0.77
26	B₂	1350	1186	1.41
27	B₂	1254	1102	0.58
28	B₂	1166	1025	0.87
29	B₂	652	573	0.00
30	B₂	400	352	0.93

Atom	y (Å)	z (Å)
F1	0.000	2.321
C2	0.000	0.957
C3	1.226	0.250
C4	-1.226	0.250
C5	1.214	-1.149
C6	-1.214	-1.149
C7	0.000	-1.853
H8	2.168	0.808
H9	-2.168	0.808
H10	2.164	-1.695
H11	-2.164	-1.695
H12	0.000	-2.947

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3644	2.4072	2.4072	3.6761	3.6761	4.1738	2.6441	2.6441	4.5621	4.5621	5.2682
C2	1.3644		1.4156	1.4156	2.4302	2.4302	2.8093	2.1732	2.1732	3.4226	3.4226	3.9038
C3	2.4072	1.4156		2.4527	1.3986	2.8123	2.4339	1.0946	3.4400	2.1590	3.9083	3.4239
C4	2.4072	1.4156	2.4527		2.8123	1.3986	2.4339	3.4400	1.0946	3.9083	2.1590	3.4239
C5	3.6761	2.4302	1.3986	2.8123		2.4270	1.4028	2.1769	3.9068	1.0960	3.4210	2.1694
C6	3.6761	2.4302	2.8123	1.3986	2.4270		1.4028	3.9068	2.1769	3.4210	1.0960	2.1694
C7	4.1738	2.8093	2.4339	2.4339	1.4028	1.4028		3.4319	3.4319	2.1693	2.1693	1.0944
H8	2.6441	2.1732	1.0946	3.4400	2.1769	3.9068	3.4319		4.3362	2.5029	5.0028	4.3357
H9	2.6441	2.1732	3.4400	1.0946	3.9068	2.1769	3.4319	4.3362		5.0028	2.5029	4.3357
H10	4.5621	3.4226	2.1590	3.9083	1.0960	3.4210	2.1693	2.5029	5.0028		4.3271	2.4996
H11	4.5621	3.4226	3.9083	2.1590	3.4210	1.0960	2.1693	5.0028	2.5029	4.3271		2.4996
H12	5.2682	3.9038	3.4239	3.4239	2.1694	2.1694	1.0944	4.3357	4.3357	2.4996	2.4996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	119.964	F1	C2	C4	119.964
C2	C3	C5	119.438	C2	C3	H8	119.393
C2	C4	C6	119.438	C2	C4	H9	119.393
C3	C2	C4	120.072	C3	C5	C7	120.638
C3	C5	H10	119.380	C4	C6	C7	120.638
C4	C6	H11	119.380	C5	C3	H8	121.169
C5	C7	C6	119.776	C5	C7	H12	120.112
C6	C4	H9	121.169	C6	C7	H12	120.112
C7	C5	H10	119.982	C7	C6	H11	119.982

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: mPW1PW91/STO-3G

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	-0.067
2	C	0.098
3	C	-0.107
4	C	-0.107
5	C	-0.080
6	C	-0.080
7	C	-0.092
8	H	0.089
9	H	0.089
10	H	0.086
11	H	0.086
12	H	0.084

<r²>	183.638
(<r²>)^1/2	13.551

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)