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	hartrees
Energy at 0K	-269.016226
Energy at 298.15K	-269.023234
HF Energy	-268.816274
Nuclear repulsion energy	259.621523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3081	12.14
2	A₁	3214	3060	2.81
3	A₁	3199	3045	6.92
4	A₁	3184	3031	5.61
5	A₁	1611	1533	2.01
6	A₁	1546	1472	0.02
7	A₁	1527	1454	9.66
8	A₁	1293	1231	1.96
9	A₁	1219	1161	0.20
10	A₁	1054	1004	1.34
11	A₁	1026	976	0.39
12	A₁	844	803	0.32
13	A₁	555	528	0.36
14	A₂	997	949	0.00
15	A₂	857	815	0.00
16	A₂	478	455	0.00
17	A₂	399	380	0.00
18	B₁	1010	961	0.05
19	B₁	919	875	3.96
20	B₁	778	741	71.92
21	B₁	712	677	33.34
22	B₁	679	647	34.98
23	B₁	486	462	17.02
24	B₁	209	199	1.73
25	B₂	3284	3126	7.71
26	B₂	3220	3066	27.87
27	B₂	3200	3046	1.54
28	B₂	1594	1517	2.03
29	B₂	1510	1438	8.07
30	B₂	1409	1342	1.49
31	B₂	1300	1237	0.41
32	B₂	1229	1170	0.19
33	B₂	1148	1093	2.12
34	B₂	997	949	0.97
35	B₂	659	627	0.00
36	B₂	369	351	0.28

Atom	y (Å)	z (Å)
C1	0.000	0.993
C2	1.219	0.252
C3	1.212	-1.135
C4	0.000	-1.841
C5	-1.212	-1.135
C6	-1.219	0.252
C7	0.000	2.406
H8	2.159	0.793
H9	2.150	-1.677
H10	0.000	-2.924
H11	-2.150	-1.677
H12	-2.159	0.793
H13	0.926	2.968
H14	-0.926	2.968

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4262	2.4488	2.8334	2.4488	1.4262	1.4139	2.1680	3.4282	3.9164	3.4282	2.1680	2.1815	2.1815
C2	1.4262		1.3874	2.4221	2.7992	2.4379	2.4752	1.0845	2.1426	3.4019	3.8827	3.4208	2.7312	3.4606
C3	2.4488	1.3874		1.4027	2.4245	2.7992	3.7433	2.1483	1.0835	2.1607	3.4060	3.8837	4.1128	4.6267
C4	2.8334	2.4221	1.4027		1.4027	2.4221	4.2472	3.4057	2.1566	1.0830	2.1566	3.4057	4.8969	4.8969
C5	2.4488	2.7992	2.4245	1.4027		1.3874	3.7433	3.8837	3.4060	2.1607	1.0835	2.1483	4.6267	4.1128
C6	1.4262	2.4379	2.7992	2.4221	1.3874		2.4752	3.4208	3.8827	3.4019	2.1426	1.0845	3.4606	2.7312
C7	1.4139	2.4752	3.7433	4.2472	3.7433	2.4752		2.6949	4.6153	5.3302	4.6153	2.6949	1.0831	1.0831
H8	2.1680	1.0845	2.1483	3.4057	3.8837	3.4208	2.6949		2.4707	4.2985	4.9672	4.3176	2.4993	3.7743
H9	3.4282	2.1426	1.0835	2.1566	3.4060	3.8827	4.6153	2.4707		2.4855	4.3007	4.9672	4.8035	5.5715
H10	3.9164	3.4019	2.1607	1.0830	2.1607	3.4019	5.3302	4.2985	2.4855		2.4855	4.2985	5.9638	5.9638
H11	3.4282	3.8827	3.4060	2.1566	1.0835	2.1426	4.6153	4.9672	4.3007	2.4855		2.4707	5.5715	4.8035
H12	2.1680	3.4208	3.8837	3.4057	2.1483	1.0845	2.6949	4.3176	4.9672	4.2985	2.4707		3.7743	2.4993
H13	2.1815	2.7312	4.1128	4.8969	4.6267	3.4606	1.0831	2.4993	4.8035	5.9638	5.5715	3.7743		1.8527
H14	2.1815	3.4606	4.6267	4.8969	4.1128	2.7312	1.0831	3.7743	5.5715	5.9638	4.8035	2.4993	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.997	C1	C2	H8	118.794
C1	C6	C5	120.997	C1	C6	H12	118.794
C1	C7	H13	121.209	C1	C7	H14	121.209
C2	C1	C6	117.453	C2	C1	C7	121.274
C2	C3	C4	120.480	C2	C3	H9	119.748
C3	C2	H8	120.209	C3	C4	C5	119.593
C3	C4	H10	120.203	C4	C3	H9	119.772
C4	C5	C6	120.480	C4	C5	H11	119.772
C5	C1	C7	150.329	C5	C4	H10	120.203
C5	C6	H12	120.209	C6	C5	H11	119.748
H13	C7	H14	117.581

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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