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	hartrees
Energy at 0K	-271.006816
Energy at 298.15K	-271.013713
HF Energy	-271.006816
Nuclear repulsion energy	260.430918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3087	11.90
2	A₁	3180	3070	4.95
3	A₁	3166	3056	7.63
4	A₁	3152	3043	4.56
5	A₁	1598	1543	0.97
6	A₁	1505	1453	11.03
7	A₁	1496	1444	0.12
8	A₁	1291	1246	1.56
9	A₁	1190	1148	0.14
10	A₁	1038	1002	2.51
11	A₁	999	964	0.91
12	A₁	833	804	0.40
13	A₁	537	518	0.23
14	A₂	954	921	0.00
15	A₂	828	799	0.00
16	A₂	500	483	0.00
17	A₂	387	373	0.00
18	B₁	970	937	0.00
19	B₁	890	859	5.14
20	B₁	763	737	87.56
21	B₁	711	686	0.06
22	B₁	663	640	37.17
23	B₁	473	457	14.86
24	B₁	197	190	1.44
25	B₂	3248	3136	8.24
26	B₂	3184	3074	33.85
27	B₂	3168	3058	0.49
28	B₂	1576	1522	1.13
29	B₂	1478	1426	5.32
30	B₂	1358	1311	0.30
31	B₂	1327	1281	0.84
32	B₂	1181	1140	0.05
33	B₂	1120	1081	3.22
34	B₂	972	939	1.88
35	B₂	631	609	0.00
36	B₂	362	349	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.215	0.251
C3	1.208	-1.130
C4	0.000	-1.832
C5	-1.208	-1.130
C6	-1.215	0.251
C7	0.000	2.394
H8	2.155	0.790
H9	2.145	-1.674
H10	0.000	-2.915
H11	-2.145	-1.674
H12	-2.155	0.790
H13	0.923	2.958
H14	-0.923	2.958

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4226	2.4411	2.8229	2.4411	1.4226	1.4032	2.1641	3.4210	3.9056	3.4210	2.1641	2.1733	2.1733
C2	1.4226		1.3816	2.4117	2.7894	2.4304	2.4635	1.0830	2.1381	3.3911	3.8727	3.4127	2.7227	3.4499
C3	2.4411	1.3816		1.3970	2.4161	2.7894	3.7258	2.1409	1.0833	2.1548	3.3969	3.8725	4.0985	4.6109
C4	2.8229	2.4117	1.3970		1.3970	2.4117	4.2261	3.3937	2.1509	1.0827	2.1509	3.3937	4.8784	4.8784
C5	2.4411	2.7894	2.4161	1.3970		1.3816	3.7258	3.8725	3.3969	2.1548	1.0833	2.1409	4.6109	4.0985
C6	1.4226	2.4304	2.7894	2.4117	1.3816		2.4635	3.4127	3.8727	3.3911	2.1381	1.0830	3.4499	2.7227
C7	1.4032	2.4635	3.7258	4.2261	3.7258	2.4635		2.6864	4.5991	5.3088	4.5991	2.6864	1.0821	1.0821
H8	2.1641	1.0830	2.1409	3.3937	3.8725	3.4127	2.6864		2.4640	4.2856	4.9558	4.3096	2.4937	3.7653
H9	3.4210	2.1381	1.0833	2.1509	3.3969	3.8727	4.5991	2.4640		2.4780	4.2901	4.9558	4.7908	5.5565
H10	3.9056	3.3911	2.1548	1.0827	2.1548	3.3911	5.3088	4.2856	2.4780		2.4780	4.2856	5.9451	5.9451
H11	3.4210	3.8727	3.3969	2.1509	1.0833	2.1381	4.5991	4.9558	4.2901	2.4780		2.4640	5.5565	4.7908
H12	2.1641	3.4127	3.8725	3.3937	2.1409	1.0830	2.6864	4.3096	4.9558	4.2856	2.4640		3.7653	2.4937
H13	2.1733	2.7227	4.0985	4.8784	4.6109	3.4499	1.0821	2.4937	4.7908	5.9451	5.5565	3.7653		1.8468
H14	2.1733	3.4499	4.6109	4.8784	4.0985	2.7227	1.0821	3.7653	5.5565	5.9451	4.7908	2.4937	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.033	C1	C2	H8	118.847
C1	C6	C5	121.033	C1	C6	H12	118.847
C1	C7	H13	121.424	C1	C7	H14	121.424
C2	C1	C6	117.343	C2	C1	C7	121.328
C2	C3	C4	120.443	C2	C3	H9	119.831
C3	C2	H8	120.120	C3	C4	C5	119.706
C3	C4	H10	120.147	C4	C3	H9	119.727
C4	C5	C6	120.443	C4	C5	H11	119.727
C5	C1	C7	150.338	C5	C4	H10	120.147
C5	C6	H12	120.120	C6	C5	H11	119.831
H13	C7	H14	117.152

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

using model chemistry: B3LYP/TZVP

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	0.096
2	C	-0.139
3	C	-0.104
4	C	-0.115
5	C	-0.104
6	C	-0.139
7	C	-0.278
8	H	0.109
9	H	0.111
10	H	0.114
11	H	0.111
12	H	0.109
13	H	0.115
14	H	0.115

<r²>	190.325
(<r²>)^1/2	13.796

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

using model chemistry: B3LYP/TZVP

States and conformations

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