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	hartrees
Energy at 0K	-270.006209
Energy at 298.15K	-270.013148
HF Energy	-269.138813
Nuclear repulsion energy	260.924625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3067	16.01
2	A₁	3222	3049	4.21
3	A₁	3207	3036	9.26
4	A₁	3201	3030	4.16
5	A₁	1682	1592	1.88
6	A₁	1556	1472	8.56
7	A₁	1534	1452	0.98
8	A₁	1304	1234	4.19
9	A₁	1218	1153	0.47
10	A₁	1081	1023	1.35
11	A₁	1002	948	0.00
12	A₁	858	812	0.38
13	A₁	546	517	0.44
14	A₂	987	934	0.00
15	A₂	874	827	0.00
16	A₂	520	492	0.00
17	A₂	407	385	0.00
18	B₁	968	916	1.38
19	B₁	910	862	2.43
20	B₁	762	721	93.51
21	B₁	694	657	28.48
22	B₁	613	580	2.67
23	B₁	485	459	10.49
24	B₁	210	198	1.15
25	B₂	3298	3122	7.82
26	B₂	3227	3055	36.14
27	B₂	3209	3037	0.79
28	B₂	1671	1582	1.28
29	B₂	1540	1458	8.23
30	B₂	1390	1315	0.44
31	B₂	1299	1230	0.09
32	B₂	1179	1116	0.00
33	B₂	1169	1106	3.50
34	B₂	1005	951	1.13
35	B₂	645	611	0.01
36	B₂	367	347	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.985
C2	1.213	0.248
C3	1.205	-1.125
C4	0.000	-1.827
C5	-1.205	-1.125
C6	-1.213	0.248
C7	0.000	2.390
H8	2.157	0.791
H9	2.148	-1.670
H10	0.000	-2.915
H11	-2.148	-1.670
H12	-2.157	0.791
H13	0.928	2.954
H14	-0.928	2.954

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4192	2.4305	2.8129	2.4305	1.4192	1.4048	2.1654	3.4152	3.9005	3.4152	2.1654	2.1766	2.1766
C2	1.4192		1.3732	2.4038	2.7805	2.4252	2.4616	1.0890	2.1338	3.3876	3.8690	3.4127	2.7212	3.4505
C3	2.4305	1.3732		1.3949	2.4104	2.7805	3.7163	2.1393	1.0885	2.1579	3.3968	3.8695	4.0888	4.6035
C4	2.8129	2.4038	1.3949		1.3949	2.4038	4.2178	3.3922	2.1533	1.0876	2.1533	3.3922	4.8710	4.8710
C5	2.4305	2.7805	2.4104	1.3949		1.3732	3.7163	3.8695	3.3968	2.1579	1.0885	2.1393	4.6035	4.0888
C6	1.4192	2.4252	2.7805	2.4038	1.3732		2.4616	3.4127	3.8690	3.3876	2.1338	1.0890	3.4505	2.7212
C7	1.4048	2.4616	3.7163	4.2178	3.7163	2.4616		2.6849	4.5932	5.3054	4.5932	2.6849	1.0860	1.0860
H8	2.1654	1.0890	2.1393	3.3922	3.8695	3.4127	2.6849		2.4610	4.2879	4.9580	4.3132	2.4878	3.7676
H9	3.4152	2.1338	1.0885	2.1533	3.3968	3.8690	4.5932	2.4610		2.4824	4.2951	4.9580	4.7824	5.5537
H10	3.9005	3.3876	2.1579	1.0876	2.1579	3.3876	5.3054	4.2879	2.4824		2.4824	4.2879	5.9423	5.9423
H11	3.4152	3.8690	3.3968	2.1533	1.0885	2.1338	4.5932	4.9580	4.2951	2.4824		2.4610	5.5537	4.7824
H12	2.1654	3.4127	3.8695	3.3922	2.1393	1.0890	2.6849	4.3132	4.9580	4.2879	2.4610		3.7676	2.4878
H13	2.1766	2.7212	4.0888	4.8710	4.6035	3.4505	1.0860	2.4878	4.7824	5.9423	5.5537	3.7676		1.8561
H14	2.1766	3.4505	4.6035	4.8710	4.0888	2.7212	1.0860	3.7676	5.5537	5.9423	4.7824	2.4878	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.998	C1	C2	H8	118.791
C1	C6	C5	120.998	C1	C6	H12	118.791
C1	C7	H13	121.289	C1	C7	H14	121.289
C2	C1	C6	117.389	C2	C1	C7	121.305
C2	C3	C4	120.539	C2	C3	H9	119.728
C3	C2	H8	120.211	C3	C4	C5	119.536
C3	C4	H10	120.232	C4	C3	H9	119.732
C4	C5	C6	120.539	C4	C5	H11	119.732
C5	C1	C7	150.272	C5	C4	H10	120.232
C5	C6	H12	120.211	C6	C5	H11	119.728
H13	C7	H14	117.423

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

using model chemistry: CCD/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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All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: CCD/6-31G*

States and conformations

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