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	hartrees
Energy at 0K	-270.591147
Energy at 298.15K	-270.597996
HF Energy	-270.308078
Nuclear repulsion energy	260.118925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3075	16.59
2	A₁	3220	3057	5.75
3	A₁	3207	3044	14.46
4	A₁	3203	3040	0.30
5	A₁	1650	1566	1.02
6	A₁	1533	1455	6.17
7	A₁	1529	1451	0.79
8	A₁	1294	1228	2.44
9	A₁	1207	1145	0.01
10	A₁	1065	1011	1.45
11	A₁	1008	957	0.39
12	A₁	845	802	0.36
13	A₁	537	509	0.42
14	A₂	957	908	0.00
15	A₂	848	805	0.00
16	A₂	477	453	0.00
17	A₂	392	372	0.00
18	B₁	965	916	0.10
19	B₁	897	851	3.29
20	B₁	756	718	75.11
21	B₁	682	647	0.01
22	B₁	655	622	33.01
23	B₁	481	457	10.27
24	B₁	207	196	1.11
25	B₂	3302	3135	9.35
26	B₂	3226	3062	40.60
27	B₂	3208	3045	1.77
28	B₂	1635	1552	0.61
29	B₂	1511	1434	7.30
30	B₂	1377	1307	0.47
31	B₂	1351	1282	1.13
32	B₂	1199	1138	0.07
33	B₂	1142	1084	2.15
34	B₂	993	943	1.58
35	B₂	635	603	0.00
36	B₂	356	338	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.989
C2	1.214	0.252
C3	1.209	-1.133
C4	0.000	-1.836
C5	-1.209	-1.133
C6	-1.214	0.252
C7	0.000	2.401
H8	2.155	0.794
H9	2.148	-1.676
H10	0.000	-2.920
H11	-2.148	-1.676
H12	-2.155	0.794
H13	0.924	2.967
H14	-0.924	2.967

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4206	2.4416	2.8242	2.4416	1.4206	1.4120	2.1634	3.4228	3.9089	3.4228	2.1634	2.1831	2.1831
C2	1.4206		1.3843	2.4148	2.7907	2.4289	2.4685	1.0852	2.1419	3.3964	3.8759	3.4124	2.7304	3.4561
C3	2.4416	1.3843		1.3982	2.4173	2.7907	3.7344	2.1460	1.0853	2.1578	3.4004	3.8759	4.1091	4.6209
C4	2.8242	2.4148	1.3982		1.3982	2.4148	4.2362	3.3992	2.1540	1.0846	2.1540	3.3992	4.8902	4.8902
C5	2.4416	2.7907	2.4173	1.3982		1.3843	3.7344	3.8759	3.4004	2.1578	1.0853	2.1460	4.6209	4.1091
C6	1.4206	2.4289	2.7907	2.4148	1.3843		2.4685	3.4124	3.8759	3.3964	2.1419	1.0852	3.4561	2.7304
C7	1.4120	2.4685	3.7344	4.2362	3.7344	2.4685		2.6880	4.6081	5.3209	4.6081	2.6880	1.0837	1.0837
H8	2.1634	1.0852	2.1460	3.3992	3.8759	3.4124	2.6880		2.4697	4.2936	4.9611	4.3093	2.4971	3.7685
H9	3.4228	2.1419	1.0853	2.1540	3.4004	3.8759	4.6081	2.4697		2.4823	4.2961	4.9611	4.8013	5.5672
H10	3.9089	3.3964	2.1578	1.0846	2.1578	3.3964	5.3209	4.2936	2.4823		2.4823	4.2936	5.9588	5.9588
H11	3.4228	3.8759	3.4004	2.1540	1.0853	2.1419	4.6081	4.9611	4.2961	2.4823		2.4697	5.5672	4.8013
H12	2.1634	3.4124	3.8759	3.3992	2.1460	1.0852	2.6880	4.3093	4.9611	4.2936	2.4697		3.7685	2.4971
H13	2.1831	2.7304	4.1091	4.8902	4.6209	3.4561	1.0837	2.4971	4.8013	5.9588	5.5672	3.7685		1.8485
H14	2.1831	3.4561	4.6209	4.8902	4.1091	2.7304	1.0837	3.7685	5.5672	5.9588	4.8013	2.4971	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.017	C1	C2	H8	118.784
C1	C6	C5	121.017	C1	C6	H12	118.784
C1	C7	H13	121.476	C1	C7	H14	121.476
C2	C1	C6	117.490	C2	C1	C7	121.255
C2	C3	C4	120.417	C2	C3	H9	119.811
C3	C2	H8	120.199	C3	C4	C5	119.643
C3	C4	H10	120.178	C4	C3	H9	119.772
C4	C5	C6	120.417	C4	C5	H11	119.772
C5	C1	C7	150.328	C5	C4	H10	120.178
C5	C6	H12	120.199	C6	C5	H11	119.811
H13	C7	H14	117.048

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

using model chemistry: B2PLYP/6-31G*

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	0.162
2	C	-0.200
3	C	-0.155
4	C	-0.165
5	C	-0.155
6	C	-0.200
7	C	-0.408
8	H	0.157
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.157
13	H	0.163
14	H	0.163

<r²>	190.149
(<r²>)^1/2	13.789

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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