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	hartrees
Energy at 0K	-43.725349
Energy at 298.15K	-43.732214
HF Energy	-43.725349
Nuclear repulsion energy	130.598143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3081	24.66
2	A₁	3160	3063	10.91
3	A₁	3145	3049	12.06
4	A₁	3129	3033	10.54
5	A₁	1577	1528	0.92
6	A₁	1502	1456	4.14
7	A₁	1486	1440	4.23
8	A₁	1263	1225	1.23
9	A₁	1170	1134	0.12
10	A₁	1018	987	1.84
11	A₁	977	947	0.79
12	A₁	813	788	0.33
13	A₁	522	506	0.25
14	A₂	956	927	0.00
15	A₂	841	816	0.00
16	A₂	503	487	0.00
17	A₂	390	378	0.00
18	B₁	990	960	1.16
19	B₁	911	883	17.24
20	B₁	797	772	77.17
21	B₁	723	701	0.31
22	B₁	683	662	52.69
23	B₁	483	468	14.45
24	B₁	203	196	1.29
25	B₂	3228	3129	17.30
26	B₂	3165	3068	63.95
27	B₂	3148	3051	1.80
28	B₂	1559	1512	0.83
29	B₂	1457	1412	5.04
30	B₂	1338	1297	0.39
31	B₂	1312	1272	0.81
32	B₂	1157	1121	0.05
33	B₂	1102	1068	2.45
34	B₂	966	937	2.00
35	B₂	614	596	0.00
36	B₂	352	341	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.000
C2	1.227	0.254
C3	1.220	-1.141
C4	0.000	-1.853
C5	-1.220	-1.141
C6	-1.227	0.254
C7	0.000	2.419
H8	2.172	0.796
H9	2.165	-1.684
H10	0.000	-2.942
H11	-2.165	-1.684
H12	-2.172	0.796
H13	0.931	2.983
H14	-0.931	2.983

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4358	2.4651	2.8532	2.4651	1.4358	1.4181	2.1817	3.4491	3.9421	3.4491	2.1817	2.1897	2.1897
C2	1.4358		1.3956	2.4380	2.8171	2.4533	2.4877	1.0899	2.1539	3.4232	3.9066	3.4417	2.7443	3.4781
C3	2.4651	1.3956		1.4127	2.4409	2.8171	3.7633	2.1589	1.0896	2.1750	3.4287	3.9070	4.1340	4.6512
C4	2.8532	2.4380	1.4127		1.4127	2.4380	4.2713	3.4259	2.1715	1.0889	2.1715	3.4259	4.9240	4.9240
C5	2.4651	2.8171	2.4409	1.4127		1.3956	3.7633	3.9070	3.4287	2.1750	1.0896	2.1589	4.6512	4.1340
C6	1.4358	2.4533	2.8171	2.4380	1.3956		2.4877	3.4417	3.9066	3.4232	2.1539	1.0899	3.4781	2.7443
C7	1.4181	2.4877	3.7633	4.2713	3.7633	2.4877		2.7110	4.6392	5.3602	4.6392	2.7110	1.0882	1.0882
H8	2.1817	1.0899	2.1589	3.4259	3.9070	3.4417	2.7110		2.4809	4.3233	4.9966	4.3443	2.5140	3.7956
H9	3.4491	2.1539	1.0896	2.1715	3.4287	3.9066	4.6392	2.4809		2.5035	4.3300	4.9966	4.8274	5.6003
H10	3.9421	3.4232	2.1750	1.0889	2.1750	3.4232	5.3602	4.3233	2.5035		2.5035	4.3233	5.9968	5.9968
H11	3.4491	3.9066	3.4287	2.1715	1.0896	2.1539	4.6392	4.9966	4.3300	2.5035		2.4809	5.6003	4.8274
H12	2.1817	3.4417	3.9070	3.4259	2.1589	1.0899	2.7110	4.3443	4.9966	4.3233	2.4809		3.7956	2.5140
H13	2.1897	2.7443	4.1340	4.9240	4.6512	3.4781	1.0882	2.5140	4.8274	5.9968	5.6003	3.7956		1.8613
H14	2.1897	3.4781	4.6512	4.9240	4.1340	2.7443	1.0882	3.7956	5.6003	5.9968	4.8274	2.5140	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.060	C1	C2	H8	118.855
C1	C6	C5	121.060	C1	C6	H12	118.855
C1	C7	H13	121.215	C1	C7	H14	121.215
C2	C1	C6	117.372	C2	C1	C7	121.314
C2	C3	C4	120.492	C2	C3	H9	119.646
C3	C2	H8	120.086	C3	C4	C5	119.523
C3	C4	H10	120.239	C4	C3	H9	119.861
C4	C5	C6	120.492	C4	C5	H11	119.861
C5	C1	C7	150.325	C5	C4	H10	120.239
C5	C6	H12	120.086	C6	C5	H11	119.646
H13	C7	H14	117.570

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

using model chemistry: B3LYP/CEP-121G*

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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Number	Element	Mulliken
1	C	0.711
2	C	-0.378
3	C	-0.190
4	C	-0.226
5	C	-0.190
6	C	-0.378
7	C	-0.747
8	H	0.218
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.218
13	H	0.180
14	H	0.180

<r²>	155.139
(<r²>)^1/2	12.455

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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