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	hartrees
Energy at 0K	-270.755051
Energy at 298.15K	-270.762024
HF Energy	-270.400870
Nuclear repulsion energy	260.992582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3088	11.96
2	A₁	3199	3069	4.16
3	A₁	3184	3055	8.23
4	A₁	3173	3044	4.91
5	A₁	1625	1559	1.02
6	A₁	1512	1450	8.31
7	A₁	1504	1443	1.09
8	A₁	1284	1232	1.74
9	A₁	1188	1140	0.01
10	A₁	1052	1010	2.33
11	A₁	1007	966	0.73
12	A₁	841	807	0.46
13	A₁	535	513	0.36
14	A₂	990	950	0.00
15	A₂	853	818	0.00
16	A₂	485	465	0.00
17	A₂	394	378	0.00
18	B₁	1002	961	0.00
19	B₁	921	883	3.81
20	B₁	781	749	56.08
21	B₁	705	676	6.53
22	B₁	693	665	46.00
23	B₁	486	467	15.43
24	B₁	205	197	1.46
25	B₂	3275	3142	6.85
26	B₂	3205	3075	31.68
27	B₂	3187	3057	1.13
28	B₂	1611	1546	0.65
29	B₂	1492	1432	6.73
30	B₂	1364	1308	0.38
31	B₂	1333	1279	0.95
32	B₂	1179	1131	0.06
33	B₂	1127	1081	2.66
34	B₂	981	941	2.05
35	B₂	631	606	0.00
36	B₂	355	341	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.986
C2	1.210	0.251
C3	1.204	-1.128
C4	0.000	-1.829
C5	-1.204	-1.128
C6	-1.210	0.251
C7	0.000	2.391
H8	2.147	0.790
H9	2.140	-1.667
H10	0.000	-2.909
H11	-2.140	-1.667
H12	-2.147	0.790
H13	0.924	2.948
H14	-0.924	2.948

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4159	2.4330	2.8157	2.4330	1.4159	1.4045	2.1557	3.4094	3.8956	3.4094	2.1557	2.1681	2.1681
C2	1.4159		1.3783	2.4062	2.7797	2.4194	2.4584	1.0813	2.1319	3.3835	3.8603	3.3996	2.7122	3.4391
C3	2.4330	1.3783		1.3937	2.4084	2.7797	3.7189	2.1370	1.0807	2.1503	3.3879	3.8610	4.0850	4.5977
C4	2.8157	2.4062	1.3937		1.3937	2.4062	4.2202	3.3868	2.1466	1.0799	2.1466	3.3868	4.8657	4.8657
C5	2.4330	2.7797	2.4084	1.3937		1.3783	3.7189	3.8610	3.3879	2.1503	1.0807	2.1370	4.5977	4.0850
C6	1.4159	2.4194	2.7797	2.4062	1.3783		2.4584	3.3996	3.8603	3.3835	2.1319	1.0813	3.4391	2.7122
C7	1.4045	2.4584	3.7189	4.2202	3.7189	2.4584		2.6779	4.5881	5.3001	4.5881	2.6779	1.0789	1.0789
H8	2.1557	1.0813	2.1370	3.3868	3.8610	3.3996	2.6779		2.4575	4.2772	4.9417	4.2936	2.4799	3.7530
H9	3.4094	2.1319	1.0807	2.1466	3.3879	3.8603	4.5881	2.4575		2.4746	4.2809	4.9417	4.7727	5.5399
H10	3.8956	3.3835	2.1503	1.0799	2.1503	3.3835	5.3001	4.2772	2.4746		2.4746	4.2772	5.9294	5.9294
H11	3.4094	3.8603	3.3879	2.1466	1.0807	2.1319	4.5881	4.9417	4.2809	2.4746		2.4575	5.5399	4.7727
H12	2.1557	3.3996	3.8610	3.3868	2.1370	1.0813	2.6779	4.2936	4.9417	4.2772	2.4575		3.7530	2.4799
H13	2.1681	2.7122	4.0850	4.8657	4.5977	3.4391	1.0789	2.4799	4.7727	5.9294	5.5399	3.7530		1.8482
H14	2.1681	3.4391	4.5977	4.8657	4.0850	2.7122	1.0789	3.7530	5.5399	5.9294	4.7727	2.4799	1.8482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.079	C1	C2	H8	118.760
C1	C6	C5	121.079	C1	C6	H12	118.760
C1	C7	H13	121.074	C1	C7	H14	121.074
C2	C1	C6	117.384	C2	C1	C7	121.308
C2	C3	C4	120.458	C2	C3	H9	119.730
C3	C2	H8	120.161	C3	C4	C5	119.542
C3	C4	H10	120.229	C4	C3	H9	119.811
C4	C5	C6	120.458	C4	C5	H11	119.811
C5	C1	C7	150.334	C5	C4	H10	120.229
C5	C6	H12	120.161	C6	C5	H11	119.730
H13	C7	H14	117.852

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.132
2	C	-0.137
3	C	-0.125
4	C	-0.135
5	C	-0.125
6	C	-0.137
7	C	-0.318
8	H	0.117
9	H	0.125
10	H	0.127
11	H	0.125
12	H	0.117
13	H	0.117
14	H	0.117

<r²>	189.502
(<r²>)^1/2	13.766

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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