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	hartrees
Energy at 0K	-270.841939
Energy at 298.15K	-270.848631
HF Energy	-270.841939
Nuclear repulsion energy	258.272420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	3099	23.71
2	A₁	3088	3080	12.51
3	A₁	3073	3065	15.73
4	A₁	3066	3058	5.10
5	A₁	1550	1546	0.92
6	A₁	1473	1469	8.71
7	A₁	1460	1456	0.99
8	A₁	1267	1264	1.62
9	A₁	1163	1160	0.20
10	A₁	1006	1003	1.95
11	A₁	970	968	0.96
12	A₁	806	804	0.34
13	A₁	522	521	0.15
14	A₂	909	907	0.00
15	A₂	790	788	0.00
16	A₂	491	490	0.00
17	A₂	378	377	0.00
18	B₁	935	932	0.00
19	B₁	850	847	6.47
20	B₁	743	741	55.88
21	B₁	679	677	6.17
22	B₁	659	657	53.52
23	B₁	461	460	14.87
24	B₁	190	190	1.26
25	B₂	3156	3148	17.03
26	B₂	3092	3085	65.17
27	B₂	3075	3067	0.56
28	B₂	1522	1519	1.18
29	B₂	1434	1431	5.05
30	B₂	1325	1321	0.15
31	B₂	1299	1296	1.72
32	B₂	1153	1150	0.07
33	B₂	1089	1087	2.41
34	B₂	949	947	1.75
35	B₂	613	612	0.00
36	B₂	353	352	0.14

Atom	y (Å)	z (Å)
C1	0.000	1.004
C2	1.225	0.252
C3	1.218	-1.139
C4	0.000	-1.849
C5	-1.218	-1.139
C6	-1.225	0.252
C7	0.000	2.413
H8	2.174	0.795
H9	2.165	-1.686
H10	0.000	-2.941
H11	-2.165	-1.686
H12	-2.174	0.795
H13	0.931	2.980
H14	-0.931	2.980

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4374	2.4650	2.8532	2.4650	1.4374	1.4094	2.1845	3.4522	3.9449	3.4522	2.1845	2.1849	2.1849
C2	1.4374		1.3916	2.4331	2.8123	2.4510	2.4840	1.0929	2.1535	3.4207	3.9049	3.4429	2.7436	3.4774
C3	2.4650	1.3916		1.4103	2.4367	2.8123	3.7554	2.1573	1.0927	2.1752	3.4268	3.9052	4.1294	4.6465
C4	2.8532	2.4331	1.4103		1.4103	2.4331	4.2626	3.4234	2.1708	1.0917	2.1708	3.4234	4.9187	4.9187
C5	2.4650	2.8123	2.4367	1.4103		1.3916	3.7554	3.9052	3.4268	2.1752	1.0927	2.1573	4.6465	4.1294
C6	1.4374	2.4510	2.8123	2.4331	1.3916		2.4840	3.4429	3.9049	3.4207	2.1535	1.0929	3.4774	2.7436
C7	1.4094	2.4840	3.7554	4.2626	3.7554	2.4840		2.7107	4.6351	5.3543	4.6351	2.7107	1.0903	1.0903
H8	2.1845	1.0929	2.1573	3.4234	3.9052	3.4429	2.7107		2.4802	4.3226	4.9979	4.3489	2.5144	3.7976
H9	3.4522	2.1535	1.0927	2.1708	3.4268	3.9049	4.6351	2.4802		2.5025	4.3293	4.9979	4.8260	5.5994
H10	3.9449	3.4207	2.1752	1.0917	2.1752	3.4207	5.3543	4.3226	2.5025		2.5025	4.3226	5.9942	5.9942
H11	3.4522	3.9049	3.4268	2.1708	1.0927	2.1535	4.6351	4.9979	4.3293	2.5025		2.4802	5.5994	4.8260
H12	2.1845	3.4429	3.9052	3.4234	2.1573	1.0929	2.7107	4.3489	4.9979	4.3226	2.4802		3.7976	2.5144
H13	2.1849	2.7436	4.1294	4.9187	4.6465	3.4774	1.0903	2.5144	4.8260	5.9942	5.5994	3.7976		1.8625
H14	2.1849	3.4774	4.6465	4.9187	4.1294	2.7436	1.0903	3.7976	5.5994	5.9942	4.8260	2.5144	1.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.215	C1	C2	H8	118.748
C1	C6	C5	121.215	C1	C6	H12	118.748
C1	C7	H13	121.341	C1	C7	H14	121.341
C2	C1	C6	116.980	C2	C1	C7	121.510
C2	C3	C4	120.538	C2	C3	H9	119.704
C3	C2	H8	120.038	C3	C4	C5	119.515
C3	C4	H10	120.243	C4	C3	H9	119.759
C4	C5	C6	120.538	C4	C5	H11	119.759
C5	C1	C7	150.380	C5	C4	H10	120.243
C5	C6	H12	120.038	C6	C5	H11	119.704
H13	C7	H14	117.317

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

using model chemistry: BLYP/6-311G*

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	0.106
2	C	-0.197
3	C	-0.180
4	C	-0.175
5	C	-0.180
6	C	-0.197
7	C	-0.444
8	H	0.174
9	H	0.176
10	H	0.178
11	H	0.176
12	H	0.174
13	H	0.194
14	H	0.194

<r²>	193.039
(<r²>)^1/2	13.894

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

using model chemistry: BLYP/6-311G*

States and conformations

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