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	hartrees
Energy at 0K	-270.937858
Energy at 298.15K	-270.944745
HF Energy	-270.937858
Nuclear repulsion energy	259.398424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3093	14.32
2	A₁	3190	3076	5.80
3	A₁	3176	3062	8.52
4	A₁	3163	3050	5.17
5	A₁	1604	1547	0.58
6	A₁	1510	1456	9.21
7	A₁	1498	1444	0.08
8	A₁	1291	1245	1.38
9	A₁	1188	1146	0.18
10	A₁	1037	1000	2.64
11	A₁	993	957	0.86
12	A₁	830	800	0.38
13	A₁	532	513	0.23
14	A₂	974	939	0.00
15	A₂	832	802	0.00
16	A₂	498	481	0.00
17	A₂	391	377	0.00
18	B₁	989	953	0.00
19	B₁	900	868	5.41
20	B₁	771	744	75.10
21	B₁	710	684	2.38
22	B₁	680	655	51.82
23	B₁	477	460	17.16
24	B₁	199	192	1.58
25	B₂	3261	3144	9.58
26	B₂	3195	3080	39.30
27	B₂	3178	3064	0.88
28	B₂	1583	1526	0.64
29	B₂	1477	1424	4.50
30	B₂	1357	1308	0.03
31	B₂	1340	1292	1.16
32	B₂	1177	1135	0.03
33	B₂	1118	1078	3.20
34	B₂	974	939	2.14
35	B₂	626	603	0.00
36	B₂	358	345	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.996
C2	1.219	0.253
C3	1.213	-1.135
C4	0.000	-1.842
C5	-1.213	-1.135
C6	-1.219	0.253
C7	0.000	2.405
H8	2.162	0.793
H9	2.155	-1.678
H10	0.000	-2.928
H11	-2.155	-1.678
H12	-2.162	0.793
H13	0.929	2.966
H14	-0.929	2.966

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4284	2.4526	2.8384	2.4526	1.4284	1.4083	2.1717	3.4340	3.9242	3.4340	2.1717	2.1771	2.1771
C2	1.4284		1.3875	2.4236	2.8005	2.4388	2.4737	1.0869	2.1447	3.4060	3.8870	3.4245	2.7286	3.4604
C3	2.4526	1.3875		1.4042	2.4265	2.8005	3.7419	2.1491	1.0865	2.1646	3.4112	3.8874	4.1105	4.6263
C4	2.8384	2.4236	1.4042		1.4042	2.4236	4.2467	3.4087	2.1608	1.0857	2.1608	3.4087	4.8964	4.8964
C5	2.4526	2.8005	2.4265	1.4042		1.3875	3.7419	3.8874	3.4112	2.1646	1.0865	2.1491	4.6263	4.1105
C6	1.4284	2.4388	2.8005	2.4236	1.3875		2.4737	3.4245	3.8870	3.4060	2.1447	1.0869	3.4604	2.7286
C7	1.4083	2.4737	3.7419	4.2467	3.7419	2.4737		2.6967	4.6160	5.3325	4.6160	2.6967	1.0848	1.0848
H8	2.1717	1.0869	2.1491	3.4087	3.8874	3.4245	2.6967		2.4708	4.3035	4.9739	4.3244	2.4981	3.7778
H9	3.4340	2.1447	1.0865	2.1608	3.4112	3.8870	4.6160	2.4708		2.4910	4.3092	4.9739	4.8023	5.5736
H10	3.9242	3.4060	2.1646	1.0857	2.1646	3.4060	5.3325	4.3035	2.4910		2.4910	4.3035	5.9660	5.9660
H11	3.4340	3.8870	3.4112	2.1608	1.0865	2.1447	4.6160	4.9739	4.3092	2.4910		2.4708	5.5736	4.8023
H12	2.1717	3.4245	3.8874	3.4087	2.1491	1.0869	2.6967	4.3244	4.9739	4.3035	2.4708		3.7778	2.4981
H13	2.1771	2.7286	4.1105	4.8964	4.6263	3.4604	1.0848	2.4981	4.8023	5.9660	5.5736	3.7778		1.8572
H14	2.1771	3.4604	4.6263	4.8964	4.1105	2.7286	1.0848	3.7778	5.5736	5.9660	4.8023	2.4981	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.133	C1	C2	H8	118.776
C1	C6	C5	121.133	C1	C6	H12	118.776
C1	C7	H13	121.129	C1	C7	H14	121.129
C2	C1	C6	117.225	C2	C1	C7	121.387
C2	C3	C4	120.484	C2	C3	H9	119.703
C3	C2	H8	120.090	C3	C4	C5	119.541
C3	C4	H10	120.230	C4	C3	H9	119.813
C4	C5	C6	120.484	C4	C5	H11	119.813
C5	C1	C7	150.351	C5	C4	H10	120.230
C5	C6	H12	120.090	C6	C5	H11	119.703
H13	C7	H14	117.742

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

using model chemistry: B3LYP/6-31+G**

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	0.511
2	C	-0.300
3	C	-0.119
4	C	-0.133
5	C	-0.119
6	C	-0.300
7	C	-0.434
8	H	0.121
9	H	0.126
10	H	0.125
11	H	0.126
12	H	0.121
13	H	0.137
14	H	0.137

<r²>	191.794
(<r²>)^1/2	13.849

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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