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	hartrees
Energy at 0K	-270.063729
Energy at 298.15K	-270.070696
HF Energy	-269.151827
Nuclear repulsion energy	261.221338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3084	16.88
2	A₁	3269	3065	4.31
3	A₁	3254	3051	8.25
4	A₁	3244	3042	6.54
5	A₁	1687	1582	1.67
6	A₁	1563	1465	6.52
7	A₁	1552	1455	0.10
8	A₁	1306	1225	3.22
9	A₁	1217	1141	0.27
10	A₁	1081	1014	0.90
11	A₁	1001	939	0.00
12	A₁	858	804	0.35
13	A₁	545	511	0.44
14	A₂	1006	943	0.00
15	A₂	882	827	0.00
16	A₂	522	490	0.00
17	A₂	405	380	0.00
18	B₁	988	927	0.97
19	B₁	923	865	1.63
20	B₁	765	718	79.04
21	B₁	691	648	29.35
22	B₁	600	562	1.28
23	B₁	482	452	8.59
24	B₁	209	196	0.99
25	B₂	3350	3141	8.60
26	B₂	3275	3071	38.95
27	B₂	3256	3053	0.92
28	B₂	1676	1572	0.91
29	B₂	1546	1450	6.69
30	B₂	1396	1309	0.59
31	B₂	1305	1224	0.13
32	B₂	1176	1102	0.14
33	B₂	1168	1095	2.27
34	B₂	1009	946	1.50
35	B₂	644	604	0.02
36	B₂	365	342	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.985
C2	1.212	0.248
C3	1.205	-1.125
C4	0.000	-1.826
C5	-1.205	-1.125
C6	-1.212	0.248
C7	0.000	2.389
H8	2.151	0.788
H9	2.142	-1.666
H10	0.000	-2.908
H11	-2.142	-1.666
H12	-2.151	0.788
H13	0.924	2.948
H14	-0.924	2.948

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4187	2.4294	2.8115	2.4294	1.4187	1.4041	2.1597	3.4084	3.8927	3.4084	2.1597	2.1694	2.1694
C2	1.4187		1.3728	2.4029	2.7799	2.4247	2.4604	1.0827	2.1283	3.3808	3.8620	3.4062	2.7149	3.4426
C3	2.4294	1.3728		1.3945	2.4099	2.7799	3.7145	2.1339	1.0822	2.1521	3.3902	3.8626	4.0819	4.5952
C4	2.8115	2.4029	1.3945		1.3945	2.4029	4.2156	3.3857	2.1476	1.0813	2.1476	3.3857	4.8628	4.8628
C5	2.4294	2.7799	2.4099	1.3945		1.3728	3.7145	3.8626	3.3902	2.1521	1.0822	2.1339	4.5952	4.0819
C6	1.4187	2.4247	2.7799	2.4029	1.3728		2.4604	3.4062	3.8620	3.3808	2.1283	1.0827	3.4426	2.7149
C7	1.4041	2.4604	3.7145	4.2156	3.7145	2.4604		2.6811	4.5863	5.2969	4.5863	2.6811	1.0798	1.0798
H8	2.1597	1.0827	2.1339	3.3857	3.8626	3.4062	2.6811		2.4548	4.2763	4.9448	4.3015	2.4835	3.7573
H9	3.4084	2.1283	1.0822	2.1476	3.3902	3.8620	4.5863	2.4548		2.4754	4.2833	4.9448	4.7721	5.5398
H10	3.8927	3.3808	2.1521	1.0813	2.1521	3.3808	5.2969	4.2763	2.4754		2.4754	4.2763	5.9279	5.9279
H11	3.4084	3.8620	3.3902	2.1476	1.0822	2.1283	4.5863	4.9448	4.2833	2.4754		2.4548	5.5398	4.7721
H12	2.1597	3.4062	3.8626	3.3857	2.1339	1.0827	2.6811	4.3015	4.9448	4.2763	2.4548		3.7573	2.4835
H13	2.1694	2.7149	4.0819	4.8628	4.5952	3.4426	1.0798	2.4835	4.7721	5.9279	5.5398	3.7573		1.8481
H14	2.1694	3.4426	4.5952	4.8628	4.0819	2.7149	1.0798	3.7573	5.5398	5.9279	4.7721	2.4835	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.979	C1	C2	H8	118.785
C1	C6	C5	120.979	C1	C6	H12	118.785
C1	C7	H13	121.153	C1	C7	H14	121.153
C2	C1	C6	117.422	C2	C1	C7	121.289
C2	C3	C4	120.532	C2	C3	H9	119.740
C3	C2	H8	120.236	C3	C4	C5	119.555
C3	C4	H10	120.222	C4	C3	H9	119.728
C4	C5	C6	120.532	C4	C5	H11	119.728
C5	C1	C7	150.266	C5	C4	H10	120.222
C5	C6	H12	120.236	C6	C5	H11	119.740
H13	C7	H14	117.693

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)