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	hartrees
Energy at 0K	-270.568362
Energy at 298.15K	-270.575095
HF Energy	-270.568362
Nuclear repulsion energy	258.067686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3119	12.08
2	A₁	3118	3100	3.86
3	A₁	3103	3085	7.62
4	A₁	3085	3067	3.56
5	A₁	1574	1565	0.56
6	A₁	1465	1457	6.82
7	A₁	1425	1416	0.11
8	A₁	1270	1263	3.47
9	A₁	1146	1139	0.12
10	A₁	1015	1009	2.54
11	A₁	965	959	0.38
12	A₁	814	809	0.35
13	A₁	515	512	0.22
14	A₂	942	936	0.00
15	A₂	806	801	0.00
16	A₂	491	488	0.00
17	A₂	376	374	0.00
18	B₁	960	955	0.00
19	B₁	873	868	3.87
20	B₁	754	750	36.76
21	B₁	689	685	3.09
22	B₁	665	661	37.89
23	B₁	464	461	10.64
24	B₁	193	192	0.93
25	B₂	3195	3176	7.26
26	B₂	3124	3105	33.35
27	B₂	3105	3087	1.13
28	B₂	1542	1533	0.36
29	B₂	1433	1425	4.47
30	B₂	1358	1350	1.57
31	B₂	1283	1275	1.02
32	B₂	1131	1124	0.01
33	B₂	1081	1075	3.53
34	B₂	937	931	1.66
35	B₂	603	600	0.00
36	B₂	345	343	0.14

Atom	y (Å)	z (Å)
C1	0.000	1.002
C2	1.224	0.254
C3	1.218	-1.139
C4	0.000	-1.850
C5	-1.218	-1.139
C6	-1.224	0.254
C7	0.000	2.413
H8	2.179	0.803
H9	2.171	-1.689
H10	0.000	-2.949
H11	-2.171	-1.689
H12	-2.179	0.803
H13	0.942	2.978
H14	-0.942	2.978

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4349	2.4635	2.8516	2.4635	1.4349	1.4112	2.1876	3.4577	3.9510	3.4577	2.1876	2.1896	2.1896
C2	1.4349		1.3932	2.4340	2.8121	2.4489	2.4822	1.1008	2.1613	3.4291	3.9124	3.4470	2.7390	3.4811
C3	2.4635	1.3932		1.4102	2.4364	2.8121	3.7555	2.1667	1.1003	2.1816	3.4339	3.9128	4.1269	4.6501
C4	2.8516	2.4340	1.4102		1.4102	2.4340	4.2628	3.4325	2.1774	1.0994	2.1774	3.4325	4.9191	4.9191
C5	2.4635	2.8121	2.4364	1.4102		1.3932	3.7555	3.9128	3.4339	2.1816	1.1003	2.1667	4.6501	4.1269
C6	1.4349	2.4489	2.8121	2.4340	1.3932		2.4822	3.4470	3.9124	3.4291	2.1613	1.1008	3.4811	2.7390
C7	1.4112	2.4822	3.7555	4.2628	3.7555	2.4822		2.7090	4.6413	5.3622	4.6413	2.7090	1.0989	1.0989
H8	2.1876	1.1008	2.1667	3.4325	3.9128	3.4470	2.7090		2.4918	4.3386	5.0131	4.3571	2.5021	3.8043
H9	3.4577	2.1613	1.1003	2.1774	3.4339	3.9124	4.6413	2.4918		2.5107	4.3429	5.0131	4.8263	5.6106
H10	3.9510	3.4291	2.1816	1.0994	2.1816	3.4291	5.3622	4.3386	2.5107		2.5107	4.3386	6.0019	6.0019
H11	3.4577	3.9124	3.4339	2.1774	1.1003	2.1613	4.6413	5.0131	4.3429	2.5107		2.4918	5.6106	4.8263
H12	2.1876	3.4470	3.9128	3.4325	2.1667	1.1008	2.7090	4.3571	5.0131	4.3386	2.4918		3.8043	2.5021
H13	2.1896	2.7390	4.1269	4.9191	4.6501	3.4811	1.0989	2.5021	4.8263	6.0019	5.6106	3.8043		1.8849
H14	2.1896	3.4811	4.6501	4.9191	4.1269	2.7390	1.0989	3.8043	5.6106	6.0019	4.8263	2.5021	1.8849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.165	C1	C2	H8	118.662
C1	C6	C5	121.165	C1	C6	H12	118.662
C1	C7	H13	120.952	C1	C7	H14	120.952
C2	C1	C6	117.158	C2	C1	C7	121.421
C2	C3	C4	120.503	C2	C3	H9	119.707
C3	C2	H8	120.173	C3	C4	C5	119.507
C3	C4	H10	120.246	C4	C3	H9	119.791
C4	C5	C6	120.503	C4	C5	H11	119.791
C5	C1	C7	150.363	C5	C4	H10	120.246
C5	C6	H12	120.173	C6	C5	H11	119.707
H13	C7	H14	118.096

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.044
2	C	0.009
3	C	0.031
4	C	0.015
5	C	0.031
6	C	0.009
7	C	0.024
8	H	-0.032
9	H	-0.018
10	H	-0.019
11	H	-0.018
12	H	-0.032
13	H	0.021
14	H	0.021

<r²>	192.896
(<r²>)^1/2	13.889

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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