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	hartrees
Energy at 0K	-331.398631
Energy at 298.15K	-331.404205
Nuclear repulsion energy	268.769222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3108	0.12
2	A₁	3211	3098	14.36
3	A₁	3190	3077	0.15
4	A₁	1650	1592	49.37
5	A₁	1514	1461	86.80
6	A₁	1244	1200	97.49
7	A₁	1165	1124	11.80
8	A₁	1040	1003	4.77
9	A₁	1011	976	0.74
10	A₁	819	790	27.42
11	A₁	518	500	5.48
12	A₂	967	933	0.00
13	A₂	826	797	0.00
14	A₂	420	405	0.00
15	B₁	984	950	0.16
16	B₁	905	873	8.11
17	B₁	764	737	65.23
18	B₁	698	673	24.15
19	B₁	505	487	11.23
20	B₁	236	228	0.07
21	B₂	3221	3107	3.75
22	B₂	3198	3085	8.39
23	B₂	1660	1601	8.16
24	B₂	1475	1423	1.13
25	B₂	1378	1330	0.03
26	B₂	1308	1261	0.90
27	B₂	1169	1127	0.05
28	B₂	1086	1048	7.57
29	B₂	618	596	0.14
30	B₂	401	387	1.98

Atom	y (Å)	z (Å)
F1	0.000	2.283
C2	0.000	0.928
C3	1.219	0.261
C4	-1.219	0.261
C5	1.208	-1.135
C6	-1.208	-1.135
C7	0.000	-1.835
H8	2.148	0.830
H9	-2.148	0.830
H10	2.155	-1.677
H11	-2.155	-1.677
H12	0.000	-2.925

	F1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12
F1		1.3554	2.3611	2.3611	3.6257	3.6257	4.1186	2.5933	2.5933	4.5087	4.5087	5.2089
C2	1.3554		1.3891	1.3891	2.3908	2.3908	2.7633	2.1499	2.1499	3.3808	3.3808	3.8535
C3	2.3611	1.3891		2.4370	1.3962	2.7996	2.4247	1.0895	3.4139	2.1524	3.8904	3.4115
C4	2.3611	1.3891	2.4370		2.7996	1.3962	2.4247	3.4139	1.0895	3.8904	2.1524	3.4115
C5	3.6257	2.3908	1.3962	2.7996		2.4162	1.3963	2.1781	3.8888	1.0908	3.4062	2.1598
C6	3.6257	2.3908	2.7996	1.3962	2.4162		1.3963	3.8888	2.1781	3.4062	1.0908	2.1598
C7	4.1186	2.7633	2.4247	2.4247	1.3963	1.3963		3.4228	3.4228	2.1606	2.1606	1.0903
H8	2.5933	2.1499	1.0895	3.4139	2.1781	3.8888	3.4228		4.2954	2.5069	4.9796	4.3261
H9	2.5933	2.1499	3.4139	1.0895	3.8888	2.1781	3.4228	4.2954		4.9796	2.5069	4.3261
H10	4.5087	3.3808	2.1524	3.8904	1.0908	3.4062	2.1606	2.5069	4.9796		4.3095	2.4903
H11	4.5087	3.3808	3.8904	2.1524	3.4062	1.0908	2.1606	4.9796	2.5069	4.3095		2.4903
H12	5.2089	3.8535	3.4115	3.4115	2.1598	2.1598	1.0903	4.3261	4.3261	2.4903	2.4903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F1	C2	C3	118.697	F1	C2	C4	118.697
C2	C3	C5	118.269	C2	C3	H8	119.828
C2	C4	C6	118.269	C2	C4	H9	119.828
C3	C2	C4	122.607	C3	C5	C7	120.521
C3	C5	H10	119.362	C4	C6	C7	120.521
C4	C6	H11	119.362	C5	C3	H8	121.903
C5	C7	C6	119.814	C5	C7	H12	120.093
C6	C4	H9	121.903	C6	C7	H12	120.093
C7	C5	H10	120.117	C7	C6	H11	120.117

All results from a given calculation for C₆H₅F (Fluorobenzene)

using model chemistry: B3PW91/aug-cc-pVDZ

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	-0.611
2	C	0.428
3	C	0.455
4	C	0.455
5	C	0.815
6	C	0.815
7	C	0.421
8	H	-0.525
9	H	-0.525
10	H	-0.584
11	H	-0.584
12	H	-0.562

<r²>	182.547
(<r²>)^1/2	13.511

All results from a given calculation for C6H5F (Fluorobenzene)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅F (Fluorobenzene)