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	hartrees
Energy at 0K	-270.629271
Energy at 298.15K	-270.636061
HF Energy	-270.329946
Nuclear repulsion energy	259.879177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3088	13.74
2	A₁	3224	3070	4.21
3	A₁	3209	3057	9.81
4	A₁	3200	3047	5.42
5	A₁	1636	1558	0.48
6	A₁	1520	1448	8.32
7	A₁	1516	1444	0.21
8	A₁	1289	1227	1.50
9	A₁	1198	1141	0.05
10	A₁	1056	1006	3.06
11	A₁	1004	956	0.76
12	A₁	840	800	0.46
13	A₁	535	509	0.35
14	A₂	967	921	0.00
15	A₂	842	802	0.00
16	A₂	468	445	0.00
17	A₂	385	367	0.00
18	B₁	962	916	0.27
19	B₁	895	852	2.12
20	B₁	740	705	113.92
21	B₁	671	639	16.77
22	B₁	612	583	11.70
23	B₁	461	439	16.06
24	B₁	196	187	1.91
25	B₂	3305	3147	8.15
26	B₂	3230	3076	35.23
27	B₂	3211	3058	1.89
28	B₂	1622	1545	0.42
29	B₂	1498	1427	5.33
30	B₂	1369	1304	0.16
31	B₂	1348	1284	1.08
32	B₂	1188	1132	0.04
33	B₂	1132	1078	3.41
34	B₂	986	939	2.43
35	B₂	632	601	0.00
36	B₂	356	339	0.20

Atom	y (Å)	z (Å)
C1	0.000	0.990
C2	1.216	0.252
C3	1.210	-1.134
C4	0.000	-1.838
C5	-1.210	-1.134
C6	-1.216	0.252
C7	0.000	2.404
H8	2.156	0.793
H9	2.149	-1.677
H10	0.000	-2.922
H11	-2.149	-1.677
H12	-2.156	0.793
H13	0.924	2.968
H14	-0.924	2.968

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4226	2.4453	2.8288	2.4453	1.4226	1.4133	2.1646	3.4252	3.9120	3.4252	2.1646	2.1826	2.1826
C2	1.4226		1.3867	2.4187	2.7949	2.4324	2.4713	1.0839	2.1429	3.3990	3.8787	3.4148	2.7311	3.4574
C3	2.4453	1.3867		1.4003	2.4209	2.7949	3.7393	2.1466	1.0838	2.1586	3.4026	3.8788	4.1121	4.6241
C4	2.8288	2.4187	1.4003		1.4003	2.4187	4.2421	3.4016	2.1546	1.0832	2.1546	3.4016	4.8941	4.8941
C5	2.4453	2.7949	2.4209	1.4003		1.3867	3.7393	3.8788	3.4026	2.1586	1.0838	2.1466	4.6241	4.1121
C6	1.4226	2.4324	2.7949	2.4187	1.3867		2.4713	3.4148	3.8787	3.3990	2.1429	1.0839	3.4574	2.7311
C7	1.4133	2.4713	3.7393	4.2421	3.7393	2.4713		2.6908	4.6119	5.3253	4.6119	2.6908	1.0825	1.0825
H8	2.1646	1.0839	2.1466	3.4016	3.8788	3.4148	2.6908		2.4702	4.2948	4.9626	4.3111	2.4992	3.7699
H9	3.4252	2.1429	1.0838	2.1546	3.4026	3.8787	4.6119	2.4702		2.4829	4.2971	4.9626	4.8036	5.5691
H10	3.9120	3.3990	2.1586	1.0832	2.1586	3.3990	5.3253	4.2948	2.4829		2.4829	4.2948	5.9614	5.9614
H11	3.4252	3.8787	3.4026	2.1546	1.0838	2.1429	4.6119	4.9626	4.2971	2.4829		2.4702	5.5691	4.8036
H12	2.1646	3.4148	3.8788	3.4016	2.1466	1.0839	2.6908	4.3111	4.9626	4.2948	2.4702		3.7699	2.4992
H13	2.1826	2.7311	4.1121	4.8941	4.6241	3.4574	1.0825	2.4992	4.8036	5.9614	5.5691	3.7699		1.8479
H14	2.1826	3.4574	4.6241	4.8941	4.1121	2.7311	1.0825	3.7699	5.5691	5.9614	4.8036	2.4992	1.8479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.014	C1	C2	H8	118.822
C1	C6	C5	121.014	C1	C6	H12	118.822
C1	C7	H13	121.405	C1	C7	H14	121.405
C2	C1	C6	117.497	C2	C1	C7	121.252
C2	C3	C4	120.421	C2	C3	H9	119.818
C3	C2	H8	120.164	C3	C4	C5	119.632
C3	C4	H10	120.184	C4	C3	H9	119.760
C4	C5	C6	120.421	C4	C5	H11	119.760
C5	C1	C7	150.330	C5	C4	H10	120.184
C5	C6	H12	120.164	C6	C5	H11	119.818
H13	C7	H14	117.191

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

using model chemistry: B2PLYP/6-31+G**

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	0.443
2	C	-0.297
3	C	-0.136
4	C	-0.163
5	C	-0.136
6	C	-0.297
7	C	-0.404
8	H	0.140
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.140
13	H	0.141
14	H	0.141

<r²>	191.200
(<r²>)^1/2	13.827

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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