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	hartrees
Energy at 0K	-269.292832
Energy at 298.15K	-269.299919
HF Energy	-269.292832
Nuclear repulsion energy	259.857938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3057	4.65
2	A₁	3206	3036	3.19
3	A₁	3197	3029	6.23
4	A₁	3194	3025	0.76
5	A₁	1625	1539	2.20
6	A₁	1535	1454	0.15
7	A₁	1520	1440	9.21
8	A₁	1291	1223	5.14
9	A₁	1214	1150	0.69
10	A₁	1061	1005	1.61
11	A₁	1024	970	0.11
12	A₁	848	804	0.36
13	A₁	552	523	0.64
14	A₂	1033	979	0.00
15	A₂	874	828	0.00
16	A₂	501	474	0.00
17	A₂	407	386	0.00
18	B₁	1061	1005	0.05
19	B₁	954	904	5.25
20	B₁	808	766	77.13
21	B₁	729	690	0.00
22	B₁	719	681	68.91
23	B₁	489	463	19.95
24	B₁	212	200	1.95
25	B₂	3299	3125	3.62
26	B₂	3218	3048	13.00
27	B₂	3197	3029	1.21
28	B₂	1607	1522	2.12
29	B₂	1511	1431	9.37
30	B₂	1399	1325	1.15
31	B₂	1308	1239	0.63
32	B₂	1223	1158	0.19
33	B₂	1149	1088	2.98
34	B₂	998	945	0.78
35	B₂	655	620	0.01
36	B₂	373	353	0.36

Atom	y (Å)	z (Å)
C1	0.000	0.989
C2	1.217	0.253
C3	1.211	-1.134
C4	0.000	-1.838
C5	-1.211	-1.134
C6	-1.217	0.253
C7	0.000	2.403
H8	2.155	0.797
H9	2.148	-1.677
H10	0.000	-2.920
H11	-2.148	-1.677
H12	-2.155	0.797
H13	0.928	2.961
H14	-0.928	2.961

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4228	2.4442	2.8273	2.4442	1.4228	1.4139	2.1638	3.4242	3.9099	3.4242	2.1638	2.1791	2.1791
C2	1.4228		1.3864	2.4192	2.7962	2.4345	2.4712	1.0846	2.1425	3.3986	3.8796	3.4162	2.7235	3.4551
C3	2.4442	1.3864		1.4009	2.4220	2.7962	3.7386	2.1495	1.0834	2.1585	3.4030	3.8807	4.1042	4.6197
C4	2.8273	2.4192	1.4009		1.4009	2.4192	4.2412	3.4043	2.1544	1.0826	2.1544	3.4043	4.8877	4.8877
C5	2.4442	2.7962	2.4220	1.4009		1.3864	3.7386	3.8807	3.4030	2.1585	1.0834	2.1495	4.6197	4.1042
C6	1.4228	2.4345	2.7962	2.4192	1.3864		2.4712	3.4162	3.8796	3.3986	2.1425	1.0846	3.4551	2.7235
C7	1.4139	2.4712	3.7386	4.2412	3.7386	2.4712		2.6878	4.6113	5.3238	4.6113	2.6878	1.0829	1.0829
H8	2.1638	1.0846	2.1495	3.4043	3.8807	3.4162	2.6878		2.4742	4.2973	4.9642	4.3105	2.4872	3.7668
H9	3.4242	2.1425	1.0834	2.1544	3.4030	3.8796	4.6113	2.4742		2.4824	4.2968	4.9642	4.7955	5.5655
H10	3.9099	3.3986	2.1585	1.0826	2.1585	3.3986	5.3238	4.2973	2.4824		2.4824	4.2973	5.9541	5.9541
H11	3.4242	3.8796	3.4030	2.1544	1.0834	2.1425	4.6113	4.9642	4.2968	2.4824		2.4742	5.5655	4.7955
H12	2.1638	3.4162	3.8807	3.4043	2.1495	1.0846	2.6878	4.3105	4.9642	4.2973	2.4742		3.7668	2.4872
H13	2.1791	2.7235	4.1042	4.8877	4.6197	3.4551	1.0829	2.4872	4.7955	5.9541	5.5655	3.7668		1.8567
H14	2.1791	3.4551	4.6197	4.8877	4.1042	2.7235	1.0829	3.7668	5.5655	5.9541	4.7955	2.4872	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.923	C1	C2	H8	118.676
C1	C6	C5	120.923	C1	C6	H12	118.676
C1	C7	H13	120.985	C1	C7	H14	120.985
C2	C1	C6	117.635	C2	C1	C7	121.182
C2	C3	C4	120.439	C2	C3	H9	119.832
C3	C2	H8	120.401	C3	C4	C5	119.642
C3	C4	H10	120.179	C4	C3	H9	119.729
C4	C5	C6	120.439	C4	C5	H11	119.729
C5	C1	C7	150.300	C5	C4	H10	120.179
C5	C6	H12	120.401	C6	C5	H11	119.832
H13	C7	H14	118.030

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

using model chemistry: M06-2X/3-21G*

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	-0.100
2	C	-0.186
3	C	-0.208
4	C	-0.213
5	C	-0.208
6	C	-0.186
7	C	-0.338
8	H	0.204
9	H	0.211
10	H	0.210
11	H	0.211
12	H	0.204
13	H	0.200
14	H	0.200

<r²>	190.523
(<r²>)^1/2	13.803

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

using model chemistry: M06-2X/3-21G*

States and conformations

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