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	hartrees
Energy at 0K	-270.856195
Energy at 298.15K	-270.863223
HF Energy	-270.856195
Nuclear repulsion energy	259.063503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3102	19.90
2	A₁	3203	3081	9.37
3	A₁	3187	3066	8.67
4	A₁	3175	3054	7.22
5	A₁	1618	1557	1.41
6	A₁	1532	1474	8.36
7	A₁	1527	1469	0.02
8	A₁	1316	1266	2.82
9	A₁	1222	1176	0.00
10	A₁	1052	1012	1.28
11	A₁	1016	977	0.40
12	A₁	841	809	0.31
13	A₁	547	526	0.26
14	A₂	992	954	0.00
15	A₂	854	822	0.00
16	A₂	508	488	0.00
17	A₂	400	385	0.00
18	B₁	1019	980	0.14
19	B₁	923	888	9.05
20	B₁	800	770	79.57
21	B₁	735	707	1.16
22	B₁	700	674	44.14
23	B₁	489	471	11.92
24	B₁	207	199	1.06
25	B₂	3275	3151	13.91
26	B₂	3209	3087	51.65
27	B₂	3189	3068	0.68
28	B₂	1595	1535	1.21
29	B₂	1501	1444	6.17
30	B₂	1391	1338	0.76
31	B₂	1361	1309	0.91
32	B₂	1216	1170	0.04
33	B₂	1142	1098	2.20
34	B₂	992	954	1.18
35	B₂	645	621	0.00
36	B₂	366	352	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.998
C2	1.222	0.253
C3	1.215	-1.137
C4	0.000	-1.844
C5	-1.215	-1.137
C6	-1.222	0.253
C7	0.000	2.408
H8	2.163	0.795
H9	2.155	-1.680
H10	0.000	-2.930
H11	-2.155	-1.680
H12	-2.163	0.795
H13	0.927	2.971
H14	-0.927	2.971

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4308	2.4563	2.8422	2.4563	1.4308	1.4104	2.1726	3.4375	3.9273	3.4375	2.1726	2.1804	2.1804
C2	1.4308		1.3898	2.4271	2.8052	2.4432	2.4775	1.0862	2.1466	3.4088	3.8910	3.4278	2.7343	3.4650
C3	2.4563	1.3898		1.4061	2.4302	2.8052	3.7476	2.1517	1.0858	2.1656	3.4139	3.8914	4.1183	4.6332
C4	2.8422	2.4271	1.4061		1.4061	2.4271	4.2526	3.4123	2.1616	1.0851	2.1616	3.4123	4.9041	4.9041
C5	2.4563	2.8052	2.4302	1.4061		1.3898	3.7476	3.8914	3.4139	2.1656	1.0858	2.1517	4.6332	4.1183
C6	1.4308	2.4432	2.8052	2.4271	1.3898		2.4775	3.4278	3.8910	3.4088	2.1466	1.0862	3.4650	2.7343
C7	1.4104	2.4775	3.7476	4.2526	3.7476	2.4775		2.6986	4.6216	5.3377	4.6216	2.6986	1.0846	1.0846
H8	2.1726	1.0862	2.1517	3.4123	3.8914	3.4278	2.6986		2.4747	4.3068	4.9772	4.3261	2.5031	3.7797
H9	3.4375	2.1466	1.0858	2.1616	3.4139	3.8910	4.6216	2.4747		2.4913	4.3107	4.9772	4.8107	5.5799
H10	3.9273	3.4088	2.1656	1.0851	2.1656	3.4088	5.3377	4.3068	2.4913		2.4913	4.3068	5.9732	5.9732
H11	3.4375	3.8910	3.4139	2.1616	1.0858	2.1466	4.6216	4.9772	4.3107	2.4913		2.4747	5.5799	4.8107
H12	2.1726	3.4278	3.8914	3.4123	2.1517	1.0862	2.6986	4.3261	4.9772	4.3068	2.4747		3.7797	2.5031
H13	2.1804	2.7343	4.1183	4.9041	4.6332	3.4650	1.0846	2.5031	4.8107	5.9732	5.5799	3.7797		1.8541
H14	2.1804	3.4650	4.6332	4.9041	4.1183	2.7343	1.0846	3.7797	5.5799	5.9732	4.8107	2.5031	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.107	C1	C2	H8	118.706
C1	C6	C5	121.107	C1	C6	H12	118.706
C1	C7	H13	121.273	C1	C7	H14	121.273
C2	C1	C6	117.251	C2	C1	C7	121.375
C2	C3	C4	120.477	C2	C3	H9	119.744
C3	C2	H8	120.187	C3	C4	C5	119.580
C3	C4	H10	120.210	C4	C3	H9	119.779
C4	C5	C6	120.477	C4	C5	H11	119.779
C5	C1	C7	150.351	C5	C4	H10	120.210
C5	C6	H12	120.187	C6	C5	H11	119.744
H13	C7	H14	117.453

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

using model chemistry: B3LYP/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	0.135
2	C	-0.153
3	C	-0.126
4	C	-0.124
5	C	-0.126
6	C	-0.153
7	C	-0.338
8	H	0.124
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.124
13	H	0.129
14	H	0.129

<r²>	191.535
(<r²>)^1/2	13.840

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

using model chemistry: B3LYP/6-31G

States and conformations

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