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	hartrees
Energy at 0K	-271.012818
Energy at 298.15K	-271.019778
HF Energy	-271.012818
Nuclear repulsion energy	260.700585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3086	13.25
2	A₁	3175	3069	5.54
3	A₁	3160	3054	8.21
4	A₁	3148	3043	4.69
5	A₁	1599	1546	1.13
6	A₁	1507	1457	9.70
7	A₁	1496	1446	0.09
8	A₁	1291	1248	1.66
9	A₁	1187	1147	0.08
10	A₁	1038	1003	2.00
11	A₁	1000	966	0.85
12	A₁	833	805	0.36
13	A₁	535	517	0.21
14	A₂	980	947	0.00
15	A₂	835	807	0.00
16	A₂	506	489	0.00
17	A₂	393	379	0.00
18	B₁	996	963	0.00
19	B₁	907	877	5.10
20	B₁	781	755	54.09
21	B₁	718	694	2.78
22	B₁	689	666	47.89
23	B₁	481	465	14.50
24	B₁	200	193	1.21
25	B₂	3242	3134	8.56
26	B₂	3179	3073	36.65
27	B₂	3162	3057	0.51
28	B₂	1578	1526	1.05
29	B₂	1479	1429	5.63
30	B₂	1359	1313	0.37
31	B₂	1329	1284	0.92
32	B₂	1177	1137	0.05
33	B₂	1119	1082	2.42
34	B₂	973	941	1.83
35	B₂	630	609	0.01
36	B₂	360	348	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.992
C2	1.214	0.251
C3	1.207	-1.129
C4	0.000	-1.832
C5	-1.207	-1.129
C6	-1.214	0.251
C7	0.000	2.392
H8	2.153	0.789
H9	2.144	-1.670
H10	0.000	-2.913
H11	-2.144	-1.670
H12	-2.153	0.789
H13	0.925	2.951
H14	-0.925	2.951

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4221	2.4403	2.8241	2.4403	1.4221	1.4004	2.1623	3.4182	3.9054	3.4182	2.1623	2.1660	2.1660
C2	1.4221		1.3795	2.4105	2.7861	2.4272	2.4617	1.0826	2.1342	3.3888	3.8683	3.4091	2.7154	3.4444
C3	2.4403	1.3795		1.3969	2.4140	2.7861	3.7224	2.1384	1.0822	2.1544	3.3946	3.8686	4.0892	4.6030
C4	2.8241	2.4105	1.3969		1.3969	2.4105	4.2245	3.3918	2.1503	1.0813	2.1503	3.3918	4.8713	4.8713
C5	2.4403	2.7861	2.4140	1.3969		1.3795	3.7224	3.8686	3.3946	2.1544	1.0822	2.1384	4.6030	4.0892
C6	1.4221	2.4272	2.7861	2.4105	1.3795		2.4617	3.4091	3.8683	3.3888	2.1342	1.0826	3.4444	2.7154
C7	1.4004	2.4617	3.7224	4.2245	3.7224	2.4617		2.6842	4.5936	5.3058	4.5936	2.6842	1.0804	1.0804
H8	2.1623	1.0826	2.1384	3.3918	3.8686	3.4091	2.6842		2.4591	4.2828	4.9508	4.3054	2.4858	3.7609
H9	3.4182	2.1342	1.0822	2.1503	3.3946	3.8683	4.5936	2.4591		2.4787	4.2884	4.9508	4.7787	5.5471
H10	3.9054	3.3888	2.1544	1.0813	2.1544	3.3888	5.3058	4.2828	2.4787		2.4787	4.2828	5.9365	5.9365
H11	3.4182	3.8683	3.3946	2.1503	1.0822	2.1342	4.5936	4.9508	4.2884	2.4787		2.4591	5.5471	4.7787
H12	2.1623	3.4091	3.8686	3.3918	2.1384	1.0826	2.6842	4.3054	4.9508	4.2828	2.4591		3.7609	2.4858
H13	2.1660	2.7154	4.0892	4.8713	4.6030	3.4444	1.0804	2.4858	4.7787	5.9365	5.5471	3.7609		1.8501
H14	2.1660	3.4444	4.6030	4.8713	4.0892	2.7154	1.0804	3.7609	5.5471	5.9365	4.7787	2.4858	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.149	C1	C2	H8	118.749
C1	C6	C5	121.149	C1	C6	H12	118.749
C1	C7	H13	121.108	C1	C7	H14	121.108
C2	C1	C6	117.156	C2	C1	C7	121.422
C2	C3	C4	120.497	C2	C3	H9	119.730
C3	C2	H8	120.102	C3	C4	C5	119.550
C3	C4	H10	120.225	C4	C3	H9	119.773
C4	C5	C6	120.497	C4	C5	H11	119.773
C5	C1	C7	150.355	C5	C4	H10	120.225
C5	C6	H12	120.102	C6	C5	H11	119.730
H13	C7	H14	117.785

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

using model chemistry: B3LYP/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	-0.111
3	C	-0.108
4	C	-0.113
5	C	-0.108
6	C	-0.111
7	C	-0.300
8	H	0.097
9	H	0.105
10	H	0.107
11	H	0.105
12	H	0.097
13	H	0.104
14	H	0.104

<r²>	189.848
(<r²>)^1/2	13.779

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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