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	hartrees
Energy at 0K	-43.218817
Energy at 298.15K	-43.225866
HF Energy	-42.460289
Nuclear repulsion energy	130.541665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3087	14.67
2	A₁	3232	3069	6.42
3	A₁	3210	3048	16.29
4	A₁	3207	3045	0.04
5	A₁	1704	1617	0.68
6	A₁	1541	1463	12.66
7	A₁	1528	1451	0.01
8	A₁	1287	1222	5.01
9	A₁	1205	1144	0.20
10	A₁	1076	1022	4.69
11	A₁	991	941	0.02
12	A₁	851	808	0.76
13	A₁	531	504	0.57
14	A₂	1077	1023	0.00
15	A₂	949	901	0.00
16	A₂	505	479	0.00
17	A₂	424	403	0.00
18	B₁	1055	1002	0.05
19	B₁	1000	949	12.21
20	B₁	835	793	143.89
21	B₁	727	690	7.62
22	B₁	643	610	60.08
23	B₁	505	480	29.02
24	B₁	224	213	2.18
25	B₂	3318	3151	8.75
26	B₂	3240	3076	31.81
27	B₂	3217	3054	0.15
28	B₂	1691	1605	0.70
29	B₂	1531	1453	7.23
30	B₂	1364	1295	0.06
31	B₂	1325	1258	0.16
32	B₂	1172	1113	0.82
33	B₂	1154	1096	8.36
34	B₂	993	943	1.93
35	B₂	628	596	0.00
36	B₂	347	330	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.228	0.253
C3	1.220	-1.139
C4	0.000	-1.850
C5	-1.220	-1.139
C6	-1.228	0.253
C7	0.000	2.422
H8	2.175	0.801
H9	2.168	-1.687
H10	0.000	-2.944
H11	-2.168	-1.687
H12	-2.175	0.801
H13	0.937	2.985
H14	-0.937	2.985

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4327	2.4541	2.8403	2.4541	1.4327	1.4317	2.1837	3.4451	3.9344	3.4451	2.1837	2.2038	2.2038
C2	1.4327		1.3913	2.4346	2.8158	2.4560	2.4932	1.0945	2.1552	3.4241	3.9106	3.4472	2.7482	3.4864
C3	2.4541	1.3913		1.4121	2.4402	2.8158	3.7643	2.1619	1.0948	2.1788	3.4320	3.9103	4.1338	4.6541
C4	2.8403	2.4346	1.4121		1.4121	2.4346	4.2720	3.4288	2.1739	1.0942	2.1739	3.4288	4.9250	4.9250
C5	2.4541	2.8158	2.4402	1.4121		1.3913	3.7643	3.9103	3.4320	2.1788	1.0948	2.1619	4.6541	4.1338
C6	1.4327	2.4560	2.8158	2.4346	1.3913		2.4932	3.4472	3.9106	3.4241	2.1552	1.0945	3.4864	2.7482
C7	1.4317	2.4932	3.7643	4.2720	3.7643	2.4932		2.7134	4.6460	5.3662	4.6460	2.7134	1.0931	1.0931
H8	2.1837	1.0945	2.1619	3.4288	3.9103	3.4472	2.7134		2.4875	4.3305	5.0052	4.3508	2.5113	3.8026
H9	3.4451	2.1552	1.0948	2.1739	3.4320	3.9106	4.6460	2.4875		2.5059	4.3357	5.0052	4.8316	5.6098
H10	3.9344	3.4241	2.1788	1.0942	2.1788	3.4241	5.3662	4.3305	2.5059		2.5059	4.3305	6.0027	6.0027
H11	3.4451	3.9106	3.4320	2.1739	1.0948	2.1552	4.6460	5.0052	4.3357	2.5059		2.4875	5.6098	4.8316
H12	2.1837	3.4472	3.9103	3.4288	2.1619	1.0945	2.7134	4.3508	5.0052	4.3305	2.4875		3.8026	2.5113
H13	2.2038	2.7482	4.1338	4.9250	4.6541	3.4864	1.0931	2.5113	4.8316	6.0027	5.6098	3.8026		1.8739
H14	2.2038	3.4864	4.6541	4.9250	4.1338	2.7482	1.0931	3.8026	5.6098	6.0027	4.8316	2.5113	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.683	C1	C2	H8	118.945
C1	C6	C5	120.683	C1	C6	H12	118.945
C1	C7	H13	120.999	C1	C7	H14	120.999
C2	C1	C6	117.984	C2	C1	C7	121.008
C2	C3	C4	120.553	C2	C3	H9	119.720
C3	C2	H8	120.372	C3	C4	C5	119.542
C3	C4	H10	120.229	C4	C3	H9	119.727
C4	C5	C6	120.553	C4	C5	H11	119.727
C5	C1	C7	150.188	C5	C4	H10	120.229
C5	C6	H12	120.372	C6	C5	H11	119.720
H13	C7	H14	118.001

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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