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	hartrees
Energy at 0K	-269.427400
Energy at 298.15K	-269.434400
HF Energy	-269.427400
Nuclear repulsion energy	259.569597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3098	12.34
2	A₁	3200	3078	4.01
3	A₁	3185	3064	5.84
4	A₁	3166	3046	4.98
5	A₁	1594	1533	2.28
6	A₁	1532	1474	0.53
7	A₁	1520	1463	9.39
8	A₁	1302	1253	2.36
9	A₁	1220	1174	0.00
10	A₁	1043	1003	1.24
11	A₁	1018	980	0.59
12	A₁	836	804	0.32
13	A₁	551	531	0.25
14	A₂	998	960	0.00
15	A₂	844	812	0.00
16	A₂	505	486	0.00
17	A₂	399	384	0.00
18	B₁	1021	983	0.01
19	B₁	916	881	6.84
20	B₁	789	759	66.94
21	B₁	715	688	5.27
22	B₁	703	677	63.78
23	B₁	482	464	16.22
24	B₁	204	197	1.51
25	B₂	3262	3138	8.37
26	B₂	3205	3083	30.55
27	B₂	3187	3065	0.48
28	B₂	1572	1512	2.71
29	B₂	1495	1439	6.57
30	B₂	1396	1343	1.47
31	B₂	1313	1263	0.60
32	B₂	1223	1177	0.09
33	B₂	1138	1095	2.29
34	B₂	989	951	0.94
35	B₂	651	626	0.00
36	B₂	368	354	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.995
C2	1.221	0.252
C3	1.213	-1.134
C4	0.000	-1.840
C5	-1.213	-1.134
C6	-1.221	0.252
C7	0.000	2.403
H8	2.160	0.794
H9	2.151	-1.678
H10	0.000	-2.923
H11	-2.151	-1.678
H12	-2.160	0.794
H13	0.928	2.962
H14	-0.928	2.962

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4290	2.4504	2.8350	2.4504	1.4290	1.4074	2.1694	3.4309	3.9184	3.4309	2.1694	2.1749	2.1749
C2	1.4290		1.3860	2.4219	2.8005	2.4412	2.4728	1.0847	2.1423	3.4018	3.8847	3.4239	2.7258	3.4586
C3	2.4504	1.3860		1.4033	2.4258	2.8005	3.7388	2.1483	1.0843	2.1616	3.4075	3.8852	4.1060	4.6219
C4	2.8350	2.4219	1.4033		1.4033	2.4219	4.2424	3.4065	2.1571	1.0834	2.1571	3.4065	4.8908	4.8908
C5	2.4504	2.8005	2.4258	1.4033		1.3860	3.7388	3.8852	3.4075	2.1616	1.0843	2.1483	4.6219	4.1060
C6	1.4290	2.4412	2.8005	2.4219	1.3860		2.4728	3.4239	3.8847	3.4018	2.1423	1.0847	3.4586	2.7258
C7	1.4074	2.4728	3.7388	4.2424	3.7388	2.4728		2.6931	4.6125	5.3258	4.6125	2.6931	1.0838	1.0838
H8	2.1694	1.0847	2.1483	3.4065	3.8852	3.4239	2.6931		2.4720	4.2995	4.9694	4.3201	2.4934	3.7731
H9	3.4309	2.1423	1.0843	2.1571	3.4075	3.8847	4.6125	2.4720		2.4856	4.3019	4.9694	4.7982	5.5685
H10	3.9184	3.4018	2.1616	1.0834	2.1616	3.4018	5.3258	4.2995	2.4856		2.4856	4.2995	5.9581	5.9581
H11	3.4309	3.8847	3.4075	2.1571	1.0843	2.1423	4.6125	4.9694	4.3019	2.4856		2.4720	5.5685	4.7982
H12	2.1694	3.4239	3.8852	3.4065	2.1483	1.0847	2.6931	4.3201	4.9694	4.2995	2.4720		3.7731	2.4934
H13	2.1749	2.7258	4.1060	4.8908	4.6219	3.4586	1.0838	2.4934	4.7982	5.9581	5.5685	3.7731		1.8564
H14	2.1749	3.4586	4.6219	4.8908	4.1060	2.7258	1.0838	3.7731	5.5685	5.9581	4.7982	2.4934	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.016	C1	C2	H8	118.671
C1	C6	C5	121.016	C1	C6	H12	118.671
C1	C7	H13	121.081	C1	C7	H14	121.081
C2	C1	C6	117.330	C2	C1	C7	121.335
C2	C3	C4	120.515	C2	C3	H9	119.775
C3	C2	H8	120.313	C3	C4	C5	119.608
C3	C4	H10	120.196	C4	C3	H9	119.710
C4	C5	C6	120.515	C4	C5	H11	119.710
C5	C1	C7	150.332	C5	C4	H10	120.196
C5	C6	H12	120.313	C6	C5	H11	119.775
H13	C7	H14	117.838

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.028
2	C	-0.180
3	C	-0.185
4	C	-0.187
5	C	-0.185
6	C	-0.180
7	C	-0.357
8	H	0.183
9	H	0.187
10	H	0.187
11	H	0.187
12	H	0.183
13	H	0.187
14	H	0.187

<r²>	190.829
(<r²>)^1/2	13.814

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

using model chemistry: B3LYP/3-21G*

States and conformations

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