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	hartrees
Energy at 0K	-270.152955
Energy at 298.15K	-270.160150
HF Energy	-269.164352
Nuclear repulsion energy	262.875315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3091	7.86
2	A₁	3253	3072	0.38
3	A₁	3237	3057	6.25
4	A₁	3232	3053	1.44
5	A₁	1716	1621	1.63
6	A₁	1545	1459	10.18
7	A₁	1509	1426	1.90
8	A₁	1282	1211	4.85
9	A₁	1198	1132	1.86
10	A₁	1085	1025	1.08
11	A₁	989	934	0.01
12	A₁	862	814	0.82
13	A₁	540	510	0.76
14	A₂	1079	1019	0.00
15	A₂	949	896	0.00
16	A₂	519	490	0.00
17	A₂	426	402	0.00
18	B₁	1094	1033	0.00
19	B₁	1001	945	3.71
20	B₁	844	797	56.46
21	B₁	760	717	11.67
22	B₁	708	669	29.91
23	B₁	519	490	13.31
24	B₁	224	211	1.21
25	B₂	3346	3160	2.10
26	B₂	3259	3078	18.43
27	B₂	3239	3060	0.65
28	B₂	1695	1601	0.93
29	B₂	1540	1454	11.13
30	B₂	1368	1292	0.57
31	B₂	1271	1201	0.29
32	B₂	1169	1104	3.31
33	B₂	1158	1094	1.42
34	B₂	1001	946	1.69
35	B₂	640	604	0.01
36	B₂	356	336	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.973
C2	1.201	0.245
C3	1.195	-1.117
C4	0.000	-1.814
C5	-1.195	-1.117
C6	-1.201	0.245
C7	0.000	2.379
H8	2.139	0.788
H9	2.133	-1.658
H10	0.000	-2.896
H11	-2.133	-1.658
H12	-2.139	0.788
H13	0.926	2.935
H14	-0.926	2.935

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4045	2.4076	2.7874	2.4076	1.4045	1.4059	2.1469	3.3877	3.8697	3.3877	2.1469	2.1693	2.1693
C2	1.4045		1.3615	2.3831	2.7551	2.4012	2.4492	1.0842	2.1192	3.3625	3.8386	3.3833	2.7043	3.4296
C3	2.4076	1.3615		1.3831	2.3892	2.7551	3.6947	2.1259	1.0835	2.1432	3.3715	3.8393	4.0607	4.5734
C4	2.7874	2.3831	1.3831		1.3831	2.3831	4.1933	3.3681	2.1388	1.0823	2.1388	3.3681	4.8385	4.8385
C5	2.4076	2.7551	2.3892	1.3831		1.3615	3.6947	3.8393	3.3715	2.1432	1.0835	2.1259	4.5734	4.0607
C6	1.4045	2.4012	2.7551	2.3831	1.3615		2.4492	3.3833	3.8386	3.3625	2.1192	1.0842	3.4296	2.7043
C7	1.4059	2.4492	3.6947	4.1933	3.6947	2.4492		2.6660	4.5666	5.2756	4.5666	2.6660	1.0802	1.0802
H8	2.1469	1.0842	2.1259	3.3681	3.8393	3.3833	2.6660		2.4462	4.2599	4.9227	4.2777	2.4659	3.7425
H9	3.3877	2.1192	1.0835	2.1388	3.3715	3.8386	4.5666	2.4462		2.4663	4.2662	4.9227	4.7492	5.5190
H10	3.8697	3.3625	2.1432	1.0823	2.1432	3.3625	5.2756	4.2599	2.4663		2.4663	4.2599	5.9044	5.9044
H11	3.3877	3.8386	3.3715	2.1388	1.0835	2.1192	4.5666	4.9227	4.2662	2.4663		2.4462	5.5190	4.7492
H12	2.1469	3.3833	3.8393	3.3681	2.1259	1.0842	2.6660	4.2777	4.9227	4.2599	2.4462		3.7425	2.4659
H13	2.1693	2.7043	4.0607	4.8385	4.5734	3.4296	1.0802	2.4659	4.7492	5.9044	5.5190	3.7425		1.8528
H14	2.1693	3.4296	4.5734	4.8385	4.0607	2.7043	1.0802	3.7425	5.5190	5.9044	4.7492	2.4659	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.009	C1	C2	H8	118.673
C1	C6	C5	121.009	C1	C6	H12	118.673
C1	C7	H13	120.954	C1	C7	H14	120.954
C2	C1	C6	117.480	C2	C1	C7	121.260
C2	C3	C4	120.515	C2	C3	H9	119.734
C3	C2	H8	120.317	C3	C4	C5	119.471
C3	C4	H10	120.265	C4	C3	H9	119.751
C4	C5	C6	120.515	C4	C5	H11	119.751
C5	C1	C7	150.252	C5	C4	H10	120.265
C5	C6	H12	120.317	C6	C5	H11	119.734
H13	C7	H14	118.091

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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