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	hartrees
Energy at 0K	-270.790520
Energy at 298.15K	-270.797247
HF Energy	-270.790520
Nuclear repulsion energy	257.900253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3101	18.97
2	A₁	3107	3083	8.33
3	A₁	3092	3069	12.88
4	A₁	3087	3063	2.13
5	A₁	1560	1548	0.72
6	A₁	1481	1470	4.39
7	A₁	1465	1453	0.79
8	A₁	1273	1263	1.51
9	A₁	1165	1157	0.11
10	A₁	1010	1002	1.11
11	A₁	967	960	0.64
12	A₁	808	801	0.27
13	A₁	520	516	0.18
14	A₂	926	919	0.00
15	A₂	807	800	0.00
16	A₂	499	495	0.00
17	A₂	381	378	0.00
18	B₁	949	942	0.03
19	B₁	864	858	5.44
20	B₁	751	745	46.62
21	B₁	690	685	2.36
22	B₁	664	659	30.94
23	B₁	467	463	7.30
24	B₁	196	194	0.63
25	B₂	3182	3158	12.45
26	B₂	3111	3087	51.42
27	B₂	3094	3070	0.56
28	B₂	1532	1520	0.67
29	B₂	1440	1429	3.94
30	B₂	1329	1318	0.03
31	B₂	1309	1299	2.02
32	B₂	1154	1145	0.04
33	B₂	1093	1084	1.45
34	B₂	951	944	1.49
35	B₂	611	606	0.01
36	B₂	349	347	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.004
C2	1.228	0.253
C3	1.221	-1.141
C4	0.000	-1.852
C5	-1.221	-1.141
C6	-1.228	0.253
C7	0.000	2.416
H8	2.176	0.799
H9	2.168	-1.688
H10	0.000	-2.945
H11	-2.168	-1.688
H12	-2.176	0.799
H13	0.933	2.982
H14	-0.933	2.982

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4390	2.4684	2.8567	2.4684	1.4390	1.4117	2.1854	3.4563	3.9493	3.4563	2.1854	2.1867	2.1867
C2	1.4390		1.3946	2.4374	2.8175	2.4551	2.4867	1.0937	2.1567	3.4259	3.9110	3.4467	2.7443	3.4805
C3	2.4684	1.3946		1.4127	2.4412	2.8175	3.7607	2.1622	1.0935	2.1780	3.4321	3.9112	4.1330	4.6517
C4	2.8567	2.4374	1.4127		1.4127	2.4374	4.2683	3.4295	2.1740	1.0926	2.1740	3.4295	4.9235	4.9235
C5	2.4684	2.8175	2.4412	1.4127		1.3946	3.7607	3.9112	3.4321	2.1780	1.0935	2.1622	4.6517	4.1330
C6	1.4390	2.4551	2.8175	2.4374	1.3946		2.4867	3.4467	3.9110	3.4259	2.1567	1.0937	3.4805	2.7443
C7	1.4117	2.4867	3.7607	4.2683	3.7607	2.4867		2.7110	4.6410	5.3610	4.6410	2.7110	1.0914	1.0914
H8	2.1854	1.0937	2.1622	3.4295	3.9112	3.4467	2.7110		2.4863	4.3300	5.0047	4.3514	2.5120	3.7989
H9	3.4563	2.1567	1.0935	2.1740	3.4321	3.9110	4.6410	2.4863		2.5060	4.3355	5.0047	4.8299	5.6054
H10	3.9493	3.4259	2.1780	1.0926	2.1780	3.4259	5.3610	4.3300	2.5060		2.5060	4.3300	5.9999	5.9999
H11	3.4563	3.9110	3.4321	2.1740	1.0935	2.1567	4.6410	5.0047	4.3355	2.5060		2.4863	5.6054	4.8299
H12	2.1854	3.4467	3.9112	3.4295	2.1622	1.0937	2.7110	4.3514	5.0047	4.3300	2.4863		3.7989	2.5120
H13	2.1867	2.7443	4.1330	4.9235	4.6517	3.4805	1.0914	2.5120	4.8299	5.9999	5.6054	3.7989		1.8665
H14	2.1867	3.4805	4.6517	4.9235	4.1330	2.7443	1.0914	3.7989	5.6054	5.9999	4.8299	2.5120	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.168	C1	C2	H8	118.642
C1	C6	C5	121.168	C1	C6	H12	118.642
C1	C7	H13	121.231	C1	C7	H14	121.231
C2	C1	C6	117.091	C2	C1	C7	121.455
C2	C3	C4	120.515	C2	C3	H9	119.697
C3	C2	H8	120.190	C3	C4	C5	119.543
C3	C4	H10	120.229	C4	C3	H9	119.788
C4	C5	C6	120.515	C4	C5	H11	119.788
C5	C1	C7	150.364	C5	C4	H10	120.229
C5	C6	H12	120.190	C6	C5	H11	119.697
H13	C7	H14	117.537

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.213
2	C	-0.111
3	C	-0.053
4	C	-0.064
5	C	-0.053
6	C	-0.111
7	C	-0.274
8	H	0.055
9	H	0.059
10	H	0.059
11	H	0.059
12	H	0.055
13	H	0.084
14	H	0.084

<r²>	192.995
(<r²>)^1/2	13.892

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

using model chemistry: BLYP/6-31G**

States and conformations

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