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	hartrees
Energy at 0K	-269.362864
Energy at 298.15K	-269.369594
HF Energy	-269.362864
Nuclear repulsion energy	260.320866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3095	6.41
2	A₁	3124	3077	0.99
3	A₁	3110	3063	5.53
4	A₁	3095	3049	1.73
5	A₁	1608	1584	0.01
6	A₁	1498	1475	14.90
7	A₁	1433	1412	0.45
8	A₁	1294	1275	5.09
9	A₁	1151	1134	0.50
10	A₁	1027	1012	4.56
11	A₁	973	959	0.67
12	A₁	825	813	0.62
13	A₁	518	510	0.18
14	A₂	936	922	0.00
15	A₂	800	788	0.00
16	A₂	502	494	0.00
17	A₂	379	373	0.00
18	B₁	953	939	0.03
19	B₁	870	857	8.68
20	B₁	762	751	74.57
21	B₁	704	694	1.85
22	B₁	658	648	55.93
23	B₁	459	452	18.33
24	B₁	190	187	1.64
25	B₂	3199	3151	4.39
26	B₂	3129	3082	19.09
27	B₂	3111	3064	1.61
28	B₂	1570	1546	0.43
29	B₂	1459	1437	3.78
30	B₂	1400	1379	3.41
31	B₂	1286	1267	0.66
32	B₂	1135	1118	0.00
33	B₂	1088	1072	6.22
34	B₂	940	926	2.01
35	B₂	607	598	0.00
36	B₂	341	336	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.992
C2	1.214	0.253
C3	1.208	-1.128
C4	0.000	-1.832
C5	-1.208	-1.128
C6	-1.214	0.253
C7	0.000	2.386
H8	2.163	0.803
H9	2.158	-1.675
H10	0.000	-2.927
H11	-2.158	-1.675
H12	-2.163	0.803
H13	0.938	2.950
H14	-0.938	2.950

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4216	2.4402	2.8234	2.4402	1.4216	1.3945	2.1710	3.4309	3.9186	3.4309	2.1710	2.1713	2.1713
C2	1.4216		1.3807	2.4121	2.7885	2.4286	2.4551	1.0968	2.1465	3.4034	3.8844	3.4217	2.7115	3.4510
C3	2.4402	1.3807		1.3982	2.4167	2.7885	3.7164	2.1545	1.0959	2.1669	3.4104	3.8853	4.0870	4.6086
C4	2.8234	2.4121	1.3982		1.3982	2.4121	4.2180	3.4089	2.1635	1.0952	2.1635	3.4089	4.8728	4.8728
C5	2.4402	2.7885	2.4167	1.3982		1.3807	3.7164	3.8853	3.4104	2.1669	1.0959	2.1545	4.6086	4.0870
C6	1.4216	2.4286	2.7885	2.4121	1.3807		2.4551	3.4217	3.8844	3.4034	2.1465	1.0968	3.4510	2.7115
C7	1.3945	2.4551	3.7164	4.2180	3.7164	2.4551		2.6802	4.5994	5.3131	4.5994	2.6802	1.0946	1.0946
H8	2.1710	1.0968	2.1545	3.4089	3.8853	3.4217	2.6802		2.4788	4.3118	4.9812	4.3256	2.4713	3.7715
H9	3.4309	2.1465	1.0959	2.1635	3.4104	3.8844	4.5994	2.4788		2.4944	4.3157	4.9812	4.7835	5.5660
H10	3.9186	3.4034	2.1669	1.0952	2.1669	3.4034	5.3131	4.3118	2.4944		2.4944	4.3118	5.9512	5.9512
H11	3.4309	3.8844	3.4104	2.1635	1.0959	2.1465	4.5994	4.9812	4.3157	2.4944		2.4788	5.5660	4.7835
H12	2.1710	3.4217	3.8853	3.4089	2.1545	1.0968	2.6802	4.3256	4.9812	4.3118	2.4788		3.7715	2.4713
H13	2.1713	2.7115	4.0870	4.8728	4.6086	3.4510	1.0946	2.4713	4.7835	5.9512	5.5660	3.7715		1.8766
H14	2.1713	3.4510	4.6086	4.8728	4.0870	2.7115	1.0946	3.7715	5.5660	5.9512	4.7835	2.4713	1.8766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.086	C1	C2	H8	118.522
C1	C6	C5	121.086	C1	C6	H12	118.522
C1	C7	H13	120.993	C1	C7	H14	120.993
C2	C1	C6	117.335	C2	C1	C7	121.333
C2	C3	C4	120.453	C2	C3	H9	119.713
C3	C2	H8	120.392	C3	C4	C5	119.587
C3	C4	H10	120.206	C4	C3	H9	119.833
C4	C5	C6	120.453	C4	C5	H11	119.833
C5	C1	C7	150.317	C5	C4	H10	120.206
C5	C6	H12	120.392	C6	C5	H11	119.713
H13	C7	H14	118.013

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

using model chemistry: LSDA/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	0.467
2	C	-0.330
3	C	-0.146
4	C	-0.159
5	C	-0.146
6	C	-0.330
7	C	-0.455
8	H	0.151
9	H	0.156
10	H	0.155
11	H	0.156
12	H	0.151
13	H	0.164
14	H	0.164

<r²>	190.218
(<r²>)^1/2	13.792

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

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

States and conformations

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