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	hartrees
Energy at 0K	-270.615007
Energy at 298.15K	-270.621725
HF Energy	-270.615007
Nuclear repulsion energy	258.951938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3100	13.73
2	A₁	3109	3081	4.63
3	A₁	3094	3066	9.00
4	A₁	3083	3055	4.93
5	A₁	1565	1551	0.72
6	A₁	1466	1453	9.49
7	A₁	1438	1425	0.07
8	A₁	1271	1259	3.34
9	A₁	1154	1143	0.15
10	A₁	1013	1004	2.69
11	A₁	969	960	0.51
12	A₁	813	806	0.37
13	A₁	518	513	0.23
14	A₂	931	922	0.00
15	A₂	797	790	0.00
16	A₂	490	485	0.00
17	A₂	375	371	0.00
18	B₁	949	941	0.00
19	B₁	862	854	5.02
20	B₁	748	741	52.00
21	B₁	686	680	3.88
22	B₁	661	655	52.97
23	B₁	459	455	15.46
24	B₁	190	188	1.36
25	B₂	3181	3152	9.13
26	B₂	3114	3086	37.93
27	B₂	3097	3068	1.13
28	B₂	1535	1521	0.69
29	B₂	1433	1420	5.51
30	B₂	1340	1328	0.95
31	B₂	1297	1285	1.00
32	B₂	1142	1132	0.02
33	B₂	1086	1076	3.70
34	B₂	940	931	1.67
35	B₂	607	602	0.00
36	B₂	345	342	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.999
C2	1.221	0.253
C3	1.215	-1.136
C4	0.000	-1.844
C5	-1.215	-1.136
C6	-1.221	0.253
C7	0.000	2.406
H8	2.169	0.798
H9	2.161	-1.682
H10	0.000	-2.936
H11	-2.161	-1.682
H12	-2.169	0.798
H13	0.935	2.969
H14	-0.935	2.969

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4314	2.4563	2.8426	2.4563	1.4314	1.4070	2.1784	3.4439	3.9346	3.4439	2.1784	2.1804	2.1804
C2	1.4314		1.3885	2.4263	2.8043	2.4429	2.4755	1.0934	2.1512	3.4143	3.8972	3.4342	2.7313	3.4679
C3	2.4563	1.3885		1.4061	2.4298	2.8043	3.7443	2.1565	1.0929	2.1715	3.4202	3.8977	4.1143	4.6335
C4	2.8426	2.4263	1.4061		1.4061	2.4263	4.2496	3.4182	2.1674	1.0920	2.1674	3.4182	4.9025	4.9025
C5	2.4563	2.8043	2.4298	1.4061		1.3885	3.7443	3.8977	3.4202	2.1715	1.0929	2.1565	4.6335	4.1143
C6	1.4314	2.4429	2.8043	2.4263	1.3885		2.4755	3.4342	3.8972	3.4143	2.1512	1.0934	3.4679	2.7313
C7	1.4070	2.4755	3.7443	4.2496	3.7443	2.4755		2.7001	4.6243	5.3416	4.6243	2.7001	1.0911	1.0911
H8	2.1784	1.0934	2.1565	3.4182	3.8977	3.4342	2.7001		2.4803	4.3181	4.9905	4.3383	2.4974	3.7876
H9	3.4439	2.1512	1.0929	2.1674	3.4202	3.8972	4.6243	2.4803		2.4985	4.3228	4.9905	4.8102	5.5873
H10	3.9346	3.4143	2.1715	1.0920	2.1715	3.4143	5.3416	4.3181	2.4985		2.4985	4.3181	5.9781	5.9781
H11	3.4439	3.8972	3.4202	2.1674	1.0929	2.1512	4.6243	4.9905	4.3228	2.4985		2.4803	5.5873	4.8102
H12	2.1784	3.4342	3.8977	3.4182	2.1565	1.0934	2.7001	4.3383	4.9905	4.3181	2.4803		3.7876	2.4974
H13	2.1804	2.7313	4.1143	4.9025	4.6335	3.4679	1.0911	2.4974	4.8102	5.9781	5.5873	3.7876		1.8692
H14	2.1804	3.4679	4.6335	4.9025	4.1143	2.7313	1.0911	3.7876	5.5873	5.9781	4.8102	2.4974	1.8692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.151	C1	C2	H8	118.660
C1	C6	C5	121.151	C1	C6	H12	118.660
C1	C7	H13	121.066	C1	C7	H14	121.066
C2	C1	C6	117.157	C2	C1	C7	121.421
C2	C3	C4	120.497	C2	C3	H9	119.728
C3	C2	H8	120.190	C3	C4	C5	119.546
C3	C4	H10	120.227	C4	C3	H9	119.774
C4	C5	C6	120.497	C4	C5	H11	119.774
C5	C1	C7	150.355	C5	C4	H10	120.227
C5	C6	H12	120.190	C6	C5	H11	119.728
H13	C7	H14	117.867

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

using model chemistry: PBEPBE/6-311G**

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	-0.097
2	C	-0.065
3	C	-0.100
4	C	-0.091
5	C	-0.100
6	C	-0.065
7	C	-0.173
8	H	0.089
9	H	0.096
10	H	0.098
11	H	0.096
12	H	0.089
13	H	0.112
14	H	0.112

<r²>	191.821
(<r²>)^1/2	13.850

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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