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	hartrees
Energy at 0K	-269.222315
Energy at 298.15K	-269.229429
HF Energy	-269.222315
Nuclear repulsion energy	260.502950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3035	15.68
2	A₁	3321	3018	13.75
3	A₁	3305	3003	4.38
4	A₁	3282	2982	10.34
5	A₁	1636	1487	0.29
6	A₁	1612	1465	4.00
7	A₁	1594	1449	3.10
8	A₁	1328	1206	0.60
9	A₁	1235	1123	0.06
10	A₁	1060	963	0.62
11	A₁	1015	922	0.00
12	A₁	843	766	0.01
13	A₁	552	502	0.21
14	A₂	1008	916	0.00
15	A₂	852	774	0.00
16	A₂	545	496	0.00
17	A₂	396	360	0.00
18	B₁	1015	922	0.08
19	B₁	922	837	4.94
20	B₁	784	712	82.16
21	B₁	736	668	0.61
22	B₁	677	615	39.72
23	B₁	488	443	14.68
24	B₁	205	186	1.43
25	B₂	3376	3068	11.18
26	B₂	3329	3025	43.46
27	B₂	3310	3007	0.43
28	B₂	1633	1483	1.67
29	B₂	1550	1409	2.91
30	B₂	1443	1311	0.60
31	B₂	1389	1262	0.00
32	B₂	1225	1113	0.00
33	B₂	1156	1051	0.66
34	B₂	1027	933	1.08
35	B₂	648	589	0.01
36	B₂	384	349	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.994
C2	1.217	0.253
C3	1.211	-1.131
C4	0.000	-1.835
C5	-1.211	-1.131
C6	-1.217	0.253
C7	0.000	2.394
H8	2.150	0.786
H9	2.140	-1.668
H10	0.000	-2.908
H11	-2.140	-1.668
H12	-2.150	0.786
H13	0.918	2.948
H14	-0.918	2.948

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4243	2.4457	2.8287	2.4457	1.4243	1.4001	2.1596	3.4157	3.9017	3.4157	2.1596	2.1596	2.1596
C2	1.4243		1.3848	2.4171	2.7948	2.4337	2.4621	1.0739	2.1321	3.3876	3.8683	3.4082	2.7115	3.4382
C3	2.4457	1.3848		1.4003	2.4214	2.7948	3.7272	2.1346	1.0735	2.1500	3.3938	3.8686	4.0902	4.6018
C4	2.8287	2.4171	1.4003		1.4003	2.4171	4.2288	3.3895	2.1468	1.0730	2.1468	3.3895	4.8707	4.8707
C5	2.4457	2.7948	2.4214	1.4003		1.3848	3.7272	3.8686	3.3938	2.1500	1.0735	2.1346	4.6018	4.0902
C6	1.4243	2.4337	2.7948	2.4171	1.3848		2.4621	3.4082	3.8683	3.3876	2.1321	1.0739	3.4382	2.7115
C7	1.4001	2.4621	3.7272	4.2288	3.7272	2.4621		2.6845	4.5914	5.3018	4.5914	2.6845	1.0727	1.0727
H8	2.1596	1.0739	2.1346	3.3895	3.8686	3.4082	2.6845		2.4539	4.2737	4.9422	4.2991	2.4887	3.7534
H9	3.4157	2.1321	1.0735	2.1468	3.3938	3.8683	4.5914	2.4539		2.4735	4.2807	4.9422	4.7757	5.5378
H10	3.9017	3.3876	2.1500	1.0730	2.1500	3.3876	5.3018	4.2737	2.4735		2.4735	4.2737	5.9280	5.9280
H11	3.4157	3.8683	3.3938	2.1468	1.0735	2.1321	4.5914	4.9422	4.2807	2.4735		2.4539	5.5378	4.7757
H12	2.1596	3.4082	3.8686	3.3895	2.1346	1.0739	2.6845	4.2991	4.9422	4.2737	2.4539		3.7534	2.4887
H13	2.1596	2.7115	4.0902	4.8707	4.6018	3.4382	1.0727	2.4887	4.7757	5.9280	5.5378	3.7534		1.8363
H14	2.1596	3.4382	4.6018	4.8707	4.0902	2.7115	1.0727	3.7534	5.5378	5.9280	4.7757	2.4887	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.059	C1	C2	H8	118.975
C1	C6	C5	121.059	C1	C6	H12	118.975
C1	C7	H13	121.135	C1	C7	H14	121.135
C2	C1	C6	117.373	C2	C1	C7	121.314
C2	C3	C4	120.419	C2	C3	H9	119.752
C3	C2	H8	119.966	C3	C4	C5	119.672
C3	C4	H10	120.164	C4	C3	H9	119.830
C4	C5	C6	120.419	C4	C5	H11	119.830
C5	C1	C7	150.329	C5	C4	H10	120.164
C5	C6	H12	119.966	C6	C5	H11	119.752
H13	C7	H14	117.731

All results from a given calculation for C₆H₅CH₂ (benzyl radical)

using model chemistry: HF/6-311+G(3df,2p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.632
2	C	-0.288
3	C	-0.236
4	C	-0.051
5	C	-0.236
6	C	-0.288
7	C	-0.336
8	H	0.102
9	H	0.116
10	H	0.117
11	H	0.116
12	H	0.102
13	H	0.126
14	H	0.126

<r²>	190.242
(<r²>)^1/2	13.793

All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅CH₂ (benzyl radical)