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	hartrees
Energy at 0K	-270.882331
Energy at 298.15K	-270.889114
HF Energy	-270.882331
Nuclear repulsion energy	258.961969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3105	16.06
2	A₁	3097	3087	6.48
3	A₁	3082	3073	11.21
4	A₁	3073	3064	4.01
5	A₁	1546	1542	0.80
6	A₁	1470	1465	8.81
7	A₁	1458	1453	0.53
8	A₁	1268	1264	0.95
9	A₁	1162	1159	0.23
10	A₁	1006	1003	1.92
11	A₁	974	971	1.20
12	A₁	808	805	0.34
13	A₁	523	521	0.12
14	A₂	940	937	0.00
15	A₂	804	801	0.00
16	A₂	497	496	0.00
17	A₂	380	379	0.00
18	B₁	956	953	0.00
19	B₁	871	868	5.05
20	B₁	757	754	50.18
21	B₁	701	699	2.97
22	B₁	665	663	43.53
23	B₁	464	463	13.10
24	B₁	191	191	1.01
25	B₂	3164	3154	10.92
26	B₂	3101	3091	44.60
27	B₂	3084	3075	0.62
28	B₂	1519	1514	1.06
29	B₂	1434	1430	4.38
30	B₂	1324	1320	0.21
31	B₂	1297	1293	1.51
32	B₂	1153	1149	0.05
33	B₂	1090	1086	2.09
34	B₂	947	944	1.92
35	B₂	614	612	0.01
36	B₂	352	351	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.001
C2	1.223	0.252
C3	1.215	-1.136
C4	0.000	-1.845
C5	-1.215	-1.136
C6	-1.223	0.252
C7	0.000	2.407
H8	2.167	0.793
H9	2.158	-1.681
H10	0.000	-2.932
H11	-2.158	-1.681
H12	-2.167	0.793
H13	0.930	2.969
H14	-0.930	2.969

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4340	2.4588	2.8459	2.4588	1.4340	1.4057	2.1774	3.4424	3.9336	3.4424	2.1774	2.1769	2.1769
C2	1.4340		1.3881	2.4270	2.8055	2.4453	2.4777	1.0889	2.1472	3.4109	3.8941	3.4331	2.7333	3.4668
C3	2.4588	1.3881		1.4069	2.4309	2.8055	3.7458	2.1515	1.0886	2.1687	3.4172	3.8944	4.1156	4.6324
C4	2.8459	2.4270	1.4069		1.4069	2.4270	4.2517	3.4142	2.1643	1.0876	2.1643	3.4142	4.9032	4.9032
C5	2.4588	2.8055	2.4309	1.4069		1.3881	3.7458	3.8944	3.4172	2.1687	1.0886	2.1515	4.6324	4.1156
C6	1.4340	2.4453	2.8055	2.4270	1.3881		2.4777	3.4331	3.8941	3.4109	2.1472	1.0889	3.4668	2.7333
C7	1.4057	2.4777	3.7458	4.2517	3.7458	2.4777		2.7023	4.6224	5.3393	4.6224	2.7023	1.0868	1.0868
H8	2.1774	1.0889	2.1515	3.4142	3.8944	3.4331	2.7023		2.4740	4.3102	4.9831	4.3350	2.5036	3.7855
H9	3.4424	2.1472	1.0886	2.1643	3.4172	3.8941	4.6224	2.4740		2.4947	4.3161	4.9831	4.8098	5.5821
H10	3.9336	3.4109	2.1687	1.0876	2.1687	3.4109	5.3393	4.3102	2.4947		2.4947	4.3102	5.9746	5.9746
H11	3.4424	3.8941	3.4172	2.1643	1.0886	2.1472	4.6224	4.9831	4.3161	2.4947		2.4740	5.5821	4.8098
H12	2.1774	3.4331	3.8944	3.4142	2.1515	1.0889	2.7023	4.3350	4.9831	4.3102	2.4740		3.7855	2.5036
H13	2.1769	2.7333	4.1156	4.9032	4.6324	3.4668	1.0868	2.5036	4.8098	5.9746	5.5821	3.7855		1.8597
H14	2.1769	3.4668	4.6324	4.9032	4.1156	2.7333	1.0868	3.7855	5.5821	5.9746	4.8098	2.5036	1.8597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.207	C1	C2	H8	118.688
C1	C6	C5	121.207	C1	C6	H12	118.688
C1	C7	H13	121.173	C1	C7	H14	121.173
C2	C1	C6	116.994	C2	C1	C7	121.503
C2	C3	C4	120.535	C2	C3	H9	119.722
C3	C2	H8	120.105	C3	C4	C5	119.523
C3	C4	H10	120.239	C4	C3	H9	119.743
C4	C5	C6	120.535	C4	C5	H11	119.743
C5	C1	C7	150.375	C5	C4	H10	120.239
C5	C6	H12	120.105	C6	C5	H11	119.722
H13	C7	H14	117.654

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

using model chemistry: BLYP/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	0.135
2	C	-0.095
3	C	-0.089
4	C	-0.094
5	C	-0.089
6	C	-0.095
7	C	-0.275
8	H	0.079
9	H	0.086
10	H	0.088
11	H	0.086
12	H	0.079
13	H	0.091
14	H	0.091

<r²>	192.292
(<r²>)^1/2	13.867

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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