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	hartrees
Energy at 0K	-269.951523
Energy at 298.15K	-269.958505
HF Energy	-269.137629
Nuclear repulsion energy	262.074193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3080	14.08
2	A₁	3247	3062	1.44
3	A₁	3234	3050	12.75
4	A₁	3230	3046	0.18
5	A₁	1732	1633	1.33
6	A₁	1570	1481	10.62
7	A₁	1540	1452	1.54
8	A₁	1301	1227	4.55
9	A₁	1223	1153	1.55
10	A₁	1099	1036	1.44
11	A₁	1002	945	0.01
12	A₁	868	818	0.74
13	A₁	550	519	0.62
14	A₂	1018	960	0.00
15	A₂	910	858	0.00
16	A₂	498	469	0.00
17	A₂	414	390	0.00
18	B₁	1002	945	1.21
19	B₁	944	890	1.97
20	B₁	786	741	90.25
21	B₁	659	621	37.65
22	B₁	602	568	1.50
23	B₁	497	468	12.05
24	B₁	218	205	1.40
25	B₂	3339	3149	5.23
26	B₂	3253	3068	29.30
27	B₂	3234	3050	1.47
28	B₂	1714	1616	0.92
29	B₂	1562	1473	10.76
30	B₂	1395	1316	0.50
31	B₂	1304	1230	0.23
32	B₂	1191	1123	0.58
33	B₂	1184	1116	4.53
34	B₂	1014	957	1.52
35	B₂	653	615	0.00
36	B₂	364	343	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.976
C2	1.205	0.245
C3	1.197	-1.117
C4	0.000	-1.814
C5	-1.197	-1.117
C6	-1.205	0.245
C7	0.000	2.378
H8	2.147	0.786
H9	2.138	-1.660
H10	0.000	-2.900
H11	-2.138	-1.660
H12	-2.147	0.786
H13	0.926	2.939
H14	-0.926	2.939

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4093	2.4117	2.7902	2.4117	1.4093	1.4020	2.1556	3.3942	3.8756	3.3942	2.1556	2.1708	2.1708
C2	1.4093		1.3623	2.3855	2.7614	2.4095	2.4500	1.0870	2.1213	3.3672	3.8475	3.3955	2.7088	3.4354
C3	2.4117	1.3623		1.3852	2.3945	2.7614	3.6949	2.1276	1.0861	2.1469	3.3792	3.8484	4.0658	4.5790
C4	2.7902	2.3855	1.3852		1.3852	2.3855	4.1923	3.3724	2.1437	1.0854	2.1437	3.3724	4.8429	4.8429
C5	2.4117	2.7614	2.3945	1.3852		1.3623	3.6949	3.8484	3.3792	2.1469	1.0861	2.1276	4.5790	4.0658
C6	1.4093	2.4095	2.7614	2.3855	1.3623		2.4500	3.3955	3.8475	3.3672	2.1213	1.0870	3.4354	2.7088
C7	1.4020	2.4500	3.6949	4.1923	3.6949	2.4500		2.6730	4.5693	5.2776	4.5693	2.6730	1.0832	1.0832
H8	2.1556	1.0870	2.1276	3.3724	3.8484	3.3955	2.6730		2.4463	4.2657	4.9345	4.2945	2.4751	3.7528
H9	3.3942	2.1213	1.0861	2.1437	3.3792	3.8475	4.5693	2.4463		2.4714	4.2763	4.9345	4.7563	5.5268
H10	3.8756	3.3672	2.1469	1.0854	2.1469	3.3672	5.2776	4.2657	2.4714		2.4714	4.2657	5.9119	5.9119
H11	3.3942	3.8475	3.3792	2.1437	1.0861	2.1213	4.5693	4.9345	4.2763	2.4714		2.4463	5.5268	4.7563
H12	2.1556	3.3955	3.8484	3.3724	2.1276	1.0870	2.6730	4.2945	4.9345	4.2657	2.4463		3.7528	2.4751
H13	2.1708	2.7088	4.0658	4.8429	4.5790	3.4354	1.0832	2.4751	4.7563	5.9119	5.5268	3.7528		1.8529
H14	2.1708	3.4354	4.5790	4.8429	4.0658	2.7088	1.0832	3.7528	5.5268	5.9119	4.7563	2.4751	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.943	C1	C2	H8	118.867
C1	C6	C5	120.943	C1	C6	H12	118.867
C1	C7	H13	121.206	C1	C7	H14	121.206
C2	C1	C6	117.485	C2	C1	C7	121.257
C2	C3	C4	120.509	C2	C3	H9	119.655
C3	C2	H8	120.191	C3	C4	C5	119.611
C3	C4	H10	120.195	C4	C3	H9	119.835
C4	C5	C6	120.509	C4	C5	H11	119.835
C5	C1	C7	150.236	C5	C4	H10	120.195
C5	C6	H12	120.191	C6	C5	H11	119.655
H13	C7	H14	117.587

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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