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	hartrees
Energy at 0K	-269.323583
Energy at 298.15K	-269.330588
HF Energy	-269.323583
Nuclear repulsion energy	259.754634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3103	10.44
2	A₁	3207	3083	3.22
3	A₁	3192	3068	4.79
4	A₁	3172	3049	5.18
5	A₁	1602	1539	2.11
6	A₁	1525	1466	0.08
7	A₁	1519	1460	11.67
8	A₁	1305	1254	3.39
9	A₁	1221	1173	0.01
10	A₁	1047	1006	1.75
11	A₁	1020	980	0.40
12	A₁	840	807	0.33
13	A₁	550	528	0.31
14	A₂	999	960	0.00
15	A₂	845	812	0.00
16	A₂	497	478	0.00
17	A₂	395	380	0.00
18	B₁	1022	983	0.01
19	B₁	918	882	7.63
20	B₁	789	759	75.98
21	B₁	714	686	6.72
22	B₁	703	675	71.63
23	B₁	479	461	19.36
24	B₁	203	195	1.87
25	B₂	3272	3145	6.76
26	B₂	3213	3088	25.96
27	B₂	3194	3070	0.48
28	B₂	1579	1517	2.48
29	B₂	1495	1437	8.21
30	B₂	1391	1337	1.18
31	B₂	1333	1281	0.64
32	B₂	1223	1175	0.07
33	B₂	1138	1094	3.25
34	B₂	990	951	0.82
35	B₂	649	623	0.00
36	B₂	366	352	0.29

Atom	y (Å)	z (Å)
C1	0.000	0.993
C2	1.219	0.252
C3	1.212	-1.133
C4	0.000	-1.838
C5	-1.212	-1.133
C6	-1.219	0.252
C7	0.000	2.401
H8	2.159	0.795
H9	2.151	-1.677
H10	0.000	-2.923
H11	-2.151	-1.677
H12	-2.159	0.795
H13	0.930	2.960
H14	-0.930	2.960

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4264	2.4472	2.8313	2.4472	1.4264	1.4079	2.1683	3.4286	3.9158	3.4286	2.1683	2.1756	2.1756
C2	1.4264		1.3854	2.4199	2.7976	2.4378	2.4703	1.0858	2.1425	3.4010	3.8829	3.4215	2.7232	3.4566
C3	2.4472	1.3854		1.4018	2.4232	2.7976	3.7360	2.1486	1.0853	2.1612	3.4061	3.8834	4.1029	4.6194
C4	2.8313	2.4199	1.4018		1.4018	2.4199	4.2392	3.4055	2.1569	1.0845	2.1569	3.4055	4.8875	4.8875
C5	2.4472	2.7976	2.4232	1.4018		1.3854	3.7360	3.8834	3.4061	2.1612	1.0853	2.1486	4.6194	4.1029
C6	1.4264	2.4378	2.7976	2.4199	1.3854		2.4703	3.4215	3.8829	3.4010	2.1425	1.0858	3.4566	2.7232
C7	1.4079	2.4703	3.7360	4.2392	3.7360	2.4703		2.6909	4.6103	5.3237	4.6103	2.6909	1.0848	1.0848
H8	2.1683	1.0858	2.1486	3.4055	3.8834	3.4215	2.6909		2.4721	4.2995	4.9687	4.3186	2.4897	3.7720
H9	3.4286	2.1425	1.0853	2.1569	3.4061	3.8829	4.6103	2.4721		2.4856	4.3017	4.9687	4.7951	5.5669
H10	3.9158	3.4010	2.1612	1.0845	2.1612	3.4010	5.3237	4.2995	2.4856		2.4856	4.2995	5.9558	5.9558
H11	3.4286	3.8829	3.4061	2.1569	1.0853	2.1425	4.6103	4.9687	4.3017	2.4856		2.4721	5.5669	4.7951
H12	2.1683	3.4215	3.8834	3.4055	2.1486	1.0858	2.6909	4.3186	4.9687	4.2995	2.4721		3.7720	2.4897
H13	2.1756	2.7232	4.1029	4.8875	4.6194	3.4566	1.0848	2.4897	4.7951	5.9558	5.5669	3.7720		1.8592
H14	2.1756	3.4566	4.6194	4.8875	4.1029	2.7232	1.0848	3.7720	5.5669	5.9558	4.7951	2.4897	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.987	C1	C2	H8	118.712
C1	C6	C5	120.987	C1	C6	H12	118.712
C1	C7	H13	121.024	C1	C7	H14	121.024
C2	C1	C6	117.420	C2	C1	C7	121.290
C2	C3	C4	120.500	C2	C3	H9	119.767
C3	C2	H8	120.300	C3	C4	C5	119.605
C3	C4	H10	120.197	C4	C3	H9	119.733
C4	C5	C6	120.500	C4	C5	H11	119.733
C5	C1	C7	150.324	C5	C4	H10	120.197
C5	C6	H12	120.300	C6	C5	H11	119.767
H13	C7	H14	117.952

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

using model chemistry: B3PW91/3-21G

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	-0.054
2	C	-0.202
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	C	-0.202
7	C	-0.390
8	H	0.213
9	H	0.217
10	H	0.217
11	H	0.217
12	H	0.213
13	H	0.211
14	H	0.211

<r²>	190.385
(<r²>)^1/2	13.798

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

using model chemistry: B3PW91/3-21G

States and conformations

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