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	hartrees
Energy at 0K	-270.915143
Energy at 298.15K	-270.922017
HF Energy	-270.915143
Nuclear repulsion energy	259.634655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3085	17.52
2	A₁	3195	3068	9.46
3	A₁	3180	3054	10.03
4	A₁	3173	3047	3.80
5	A₁	1617	1553	1.07
6	A₁	1524	1464	5.27
7	A₁	1515	1454	0.84
8	A₁	1298	1247	2.15
9	A₁	1197	1149	0.03
10	A₁	1045	1003	1.18
11	A₁	997	957	0.45
12	A₁	834	801	0.29
13	A₁	533	512	0.28
14	A₂	959	921	0.00
15	A₂	835	802	0.00
16	A₂	504	484	0.00
17	A₂	393	377	0.00
18	B₁	984	945	0.06
19	B₁	896	860	6.20
20	B₁	774	743	55.71
21	B₁	704	676	0.88
22	B₁	683	656	40.20
23	B₁	482	462	9.20
24	B₁	204	196	0.83
25	B₂	3265	3135	11.32
26	B₂	3200	3073	47.40
27	B₂	3183	3057	0.52
28	B₂	1596	1533	0.80
29	B₂	1490	1431	5.45
30	B₂	1365	1311	0.22
31	B₂	1347	1294	1.40
32	B₂	1186	1139	0.05
33	B₂	1127	1082	1.83
34	B₂	982	943	1.46
35	B₂	628	603	0.01
36	B₂	357	343	0.09

Atom	y (Å)	z (Å)
C1	0.000	0.995
C2	1.218	0.252
C3	1.212	-1.134
C4	0.000	-1.840
C5	-1.212	-1.134
C6	-1.218	0.252
C7	0.000	2.402
H8	2.160	0.794
H9	2.154	-1.677
H10	0.000	-2.926
H11	-2.154	-1.677
H12	-2.160	0.794
H13	0.927	2.966
H14	-0.927	2.966

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4268	2.4496	2.8344	2.4496	1.4268	1.4069	2.1698	3.4317	3.9206	3.4317	2.1698	2.1781	2.1781
C2	1.4268		1.3860	2.4205	2.7977	2.4364	2.4709	1.0871	2.1438	3.4033	3.8845	3.4219	2.7291	3.4593
C3	2.4496	1.3860		1.4025	2.4241	2.7977	3.7376	2.1487	1.0869	2.1633	3.4091	3.8848	4.1094	4.6242
C4	2.8344	2.4205	1.4025		1.4025	2.4205	4.2413	3.4065	2.1597	1.0862	2.1597	3.4065	4.8938	4.8938
C5	2.4496	2.7977	2.4241	1.4025		1.3860	3.7376	3.8848	3.4091	2.1633	1.0869	2.1487	4.6242	4.1094
C6	1.4268	2.4364	2.7977	2.4205	1.3860		2.4709	3.4219	3.8845	3.4033	2.1438	1.0871	3.4593	2.7291
C7	1.4069	2.4709	3.7376	4.2413	3.7376	2.4709		2.6929	4.6124	5.3275	4.6124	2.6929	1.0853	1.0853
H8	2.1698	1.0871	2.1487	3.4065	3.8848	3.4219	2.6929		2.4712	4.3018	4.9717	4.3209	2.4971	3.7749
H9	3.4317	2.1438	1.0869	2.1597	3.4091	3.8845	4.6124	2.4712		2.4894	4.3071	4.9717	4.8018	5.5718
H10	3.9206	3.4033	2.1633	1.0862	2.1633	3.4033	5.3275	4.3018	2.4894		2.4894	4.3018	5.9639	5.9639
H11	3.4317	3.8845	3.4091	2.1597	1.0869	2.1438	4.6124	4.9717	4.3071	2.4894		2.4712	5.5718	4.8018
H12	2.1698	3.4219	3.8848	3.4065	2.1487	1.0871	2.6929	4.3209	4.9717	4.3018	2.4712		3.7749	2.4971
H13	2.1781	2.7291	4.1094	4.8938	4.6242	3.4593	1.0853	2.4971	4.8018	5.9639	5.5718	3.7749		1.8547
H14	2.1781	3.4593	4.6242	4.8938	4.1094	2.7291	1.0853	3.7749	5.5718	5.9639	4.8018	2.4971	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.119	C1	C2	H8	118.713
C1	C6	C5	121.119	C1	C6	H12	118.713
C1	C7	H13	121.299	C1	C7	H14	121.299
C2	C1	C6	117.255	C2	C1	C7	121.373
C2	C3	C4	120.462	C2	C3	H9	119.723
C3	C2	H8	120.168	C3	C4	C5	119.584
C3	C4	H10	120.208	C4	C3	H9	119.815
C4	C5	C6	120.462	C4	C5	H11	119.815
C5	C1	C7	150.344	C5	C4	H10	120.208
C5	C6	H12	120.168	C6	C5	H11	119.723
H13	C7	H14	117.402

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

using model chemistry: B3LYP/6-31G*

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	0.230
2	C	-0.186
3	C	-0.125
4	C	-0.135
5	C	-0.125
6	C	-0.186
7	C	-0.408
8	H	0.127
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.127
13	H	0.146
14	H	0.146

<r²>	190.629
(<r²>)^1/2	13.807

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

using model chemistry: B3LYP/6-31G*

States and conformations

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