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	hartrees
Energy at 0K	-269.291144
Energy at 298.15K	-269.297967
HF Energy	-269.291144
Nuclear repulsion energy	257.662406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3119	15.15
2	A₁	3116	3099	5.19
3	A₁	3101	3084	7.36
4	A₁	3087	3070	5.02
5	A₁	1540	1531	2.22
6	A₁	1497	1489	1.57
7	A₁	1477	1469	6.58
8	A₁	1277	1270	1.78
9	A₁	1192	1185	0.02
10	A₁	1008	1003	0.97
11	A₁	988	983	0.89
12	A₁	808	803	0.31
13	A₁	535	532	0.16
14	A₂	951	946	0.00
15	A₂	807	803	0.00
16	A₂	501	498	0.00
17	A₂	387	385	0.00
18	B₁	973	968	0.00
19	B₁	872	867	6.43
20	B₁	759	754	60.25
21	B₁	695	691	9.57
22	B₁	677	673	53.16
23	B₁	464	461	13.96
24	B₁	196	195	1.26
25	B₂	3179	3162	10.55
26	B₂	3121	3103	38.23
27	B₂	3102	3085	0.35
28	B₂	1514	1506	2.89
29	B₂	1449	1441	4.63
30	B₂	1355	1347	1.58
31	B₂	1281	1274	0.97
32	B₂	1194	1188	0.06
33	B₂	1106	1100	1.84
34	B₂	959	954	0.98
35	B₂	631	627	0.00
36	B₂	358	356	0.25

Atom	y (Å)	z (Å)
C1	0.000	1.005
C2	1.231	0.254
C3	1.222	-1.142
C4	0.000	-1.853
C5	-1.222	-1.142
C6	-1.231	0.254
C7	0.000	2.418
H8	2.177	0.800
H9	2.167	-1.690
H10	0.000	-2.944
H11	-2.167	-1.690
H12	-2.177	0.800
H13	0.934	2.982
H14	-0.934	2.982

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4424	2.4705	2.8584	2.4705	1.4424	1.4131	2.1865	3.4578	3.9490	3.4578	2.1865	2.1863	2.1863
C2	1.4424		1.3954	2.4402	2.8226	2.4623	2.4902	1.0920	2.1567	3.4263	3.9142	3.4514	2.7444	3.4830
C3	2.4705	1.3954		1.4144	2.4449	2.8226	3.7640	2.1632	1.0916	2.1776	3.4330	3.9145	4.1337	4.6534
C4	2.8584	2.4402	1.4144		1.4144	2.4402	4.2714	3.4316	2.1727	1.0907	2.1727	3.4316	4.9245	4.9245
C5	2.4705	2.8226	2.4449	1.4144		1.3954	3.7640	3.9145	3.4330	2.1776	1.0916	2.1632	4.6534	4.1337
C6	1.4424	2.4623	2.8226	2.4402	1.3954		2.4902	3.4514	3.9142	3.4263	2.1567	1.0920	3.4830	2.7444
C7	1.4131	2.4902	3.7640	4.2714	3.7640	2.4902		2.7127	4.6442	5.3621	4.6442	2.7127	1.0910	1.0910
H8	2.1865	1.0920	2.1632	3.4316	3.9145	3.4514	2.7127		2.4893	4.3304	5.0061	4.3536	2.5113	3.8000
H9	3.4578	2.1567	1.0916	2.1727	3.4330	3.9142	4.6442	2.4893		2.5034	4.3331	5.0061	4.8314	5.6069
H10	3.9490	3.4263	2.1776	1.0907	2.1776	3.4263	5.3621	4.3304	2.5034		2.5034	4.3304	5.9989	5.9989
H11	3.4578	3.9142	3.4330	2.1727	1.0916	2.1567	4.6442	5.0061	4.3331	2.5034		2.4893	5.6069	4.8314
H12	2.1865	3.4514	3.9145	3.4316	2.1632	1.0920	2.7127	4.3536	5.0061	4.3304	2.4893		3.8000	2.5113
H13	2.1863	2.7444	4.1337	4.9245	4.6534	3.4830	1.0910	2.5113	4.8314	5.9989	5.6069	3.8000		1.8682
H14	2.1863	3.4830	4.6534	4.9245	4.1337	2.7444	1.0910	3.8000	5.6069	5.9989	4.8314	2.5113	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.043	C1	C2	H8	118.600
C1	C6	C5	121.043	C1	C6	H12	118.600
C1	C7	H13	121.107	C1	C7	H14	121.107
C2	C1	C6	117.198	C2	C1	C7	121.401
C2	C3	C4	120.558	C2	C3	H9	119.773
C3	C2	H8	120.357	C3	C4	C5	119.599
C3	C4	H10	120.201	C4	C3	H9	119.668
C4	C5	C6	120.558	C4	C5	H11	119.668
C5	C1	C7	150.343	C5	C4	H10	120.201
C5	C6	H12	120.357	C6	C5	H11	119.773
H13	C7	H14	117.786

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

using model chemistry: BLYP/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	0.003
2	C	-0.164
3	C	-0.162
4	C	-0.164
5	C	-0.162
6	C	-0.164
7	C	-0.342
8	H	0.161
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.161
13	H	0.171
14	H	0.171

<r²>	193.343
(<r²>)^1/2	13.905

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

using model chemistry: BLYP/3-21G

States and conformations

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