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	hartrees
Energy at 0K	-269.023236
Energy at 298.15K	-269.030502
HF Energy	-269.023236
Nuclear repulsion energy	261.155035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3387	3033	18.51
2	A₁	3363	3011	17.84
3	A₁	3347	2996	9.40
4	A₁	3335	2986	11.37
5	A₁	1797	1609	1.29
6	A₁	1673	1498	16.04
7	A₁	1623	1453	0.68
8	A₁	1360	1218	0.87
9	A₁	1325	1186	0.24
10	A₁	1142	1023	1.10
11	A₁	1110	994	0.55
12	A₁	893	799	0.24
13	A₁	589	528	0.62
14	A₂	1143	1023	0.00
15	A₂	981	878	0.00
16	A₂	471	422	0.00
17	A₂	339	304	0.00
18	B₁	1178	1054	0.52
19	B₁	1070	958	7.29
20	B₁	876	785	79.13
21	B₁	795	712	38.52
22	B₁	590	528	9.38
23	B₁	521	467	54.65
24	B₁	240	215	2.92
25	B₂	3445	3084	13.49
26	B₂	3372	3019	53.58
27	B₂	3350	2999	1.57
28	B₂	1773	1588	1.16
29	B₂	1629	1458	11.09
30	B₂	1509	1351	0.83
31	B₂	1375	1231	0.28
32	B₂	1282	1148	0.23
33	B₂	1215	1088	2.53
34	B₂	1062	950	1.11
35	B₂	704	630	0.04
36	B₂	386	345	0.29

Atom	y (Å)	z (Å)
C1	0.000	0.970
C2	1.200	0.251
C3	1.200	-1.134
C4	0.000	-1.834
C5	-1.200	-1.134
C6	-1.200	0.251
C7	0.000	2.420
H8	2.133	0.783
H9	2.131	-1.668
H10	0.000	-2.907
H11	-2.131	-1.668
H12	-2.133	0.783
H13	0.919	2.970
H14	-0.919	2.970

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3995	2.4224	2.8037	2.4224	1.3995	1.4499	2.1411	3.3910	3.8768	3.3910	2.1411	2.2015	2.2015
C2	1.3995		1.3850	2.4052	2.7709	2.4008	2.4794	1.0740	2.1320	3.3778	3.8443	3.3756	2.7344	3.4484
C3	2.4224	1.3850		1.3884	2.3990	2.7709	3.7514	2.1329	1.0734	2.1401	3.3731	3.8449	4.1144	4.6195
C4	2.8037	2.4052	1.3884		1.3884	2.4052	4.2536	3.3761	2.1376	1.0731	2.1376	3.3761	4.8913	4.8913
C5	2.4224	2.7709	2.3990	1.3884		1.3850	3.7514	3.8449	3.3731	2.1401	1.0734	2.1329	4.6195	4.1144
C6	1.3995	2.4008	2.7709	2.4052	1.3850		2.4794	3.3756	3.8443	3.3778	2.1320	1.0740	3.4484	2.7344
C7	1.4499	2.4794	3.7514	4.2536	3.7514	2.4794		2.6884	4.6098	5.3267	4.6098	2.6884	1.0716	1.0716
H8	2.1411	1.0740	2.1329	3.3761	3.8449	3.3756	2.6884		2.4510	4.2622	4.9183	4.2658	2.5011	3.7550
H9	3.3910	2.1320	1.0734	2.1376	3.3731	3.8443	4.6098	2.4510		2.4652	4.2623	4.9183	4.7937	5.5513
H10	3.8768	3.3778	2.1401	1.0731	2.1401	3.3778	5.3267	4.2622	2.4652		2.4652	4.2622	5.9486	5.9486
H11	3.3910	3.8443	3.3731	2.1376	1.0734	2.1320	4.6098	4.9183	4.2623	2.4652		2.4510	5.5513	4.7937
H12	2.1411	3.3756	3.8449	3.3761	2.1329	1.0740	2.6884	4.2658	4.9183	4.2622	2.4510		3.7550	2.5011
H13	2.2015	2.7344	4.1144	4.8913	4.6195	3.4484	1.0716	2.5011	4.7937	5.9486	5.5513	3.7550		1.8388
H14	2.2015	3.4484	4.6195	4.8913	4.1144	2.7344	1.0716	3.7550	5.5513	5.9486	4.7937	2.5011	1.8388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.903	C1	C2	H8	119.317
C1	C6	C5	120.903	C1	C6	H12	119.317
C1	C7	H13	120.909	C1	C7	H14	120.909
C2	C1	C6	118.122	C2	C1	C7	120.939
C2	C3	C4	120.274	C2	C3	H9	119.744
C3	C2	H8	119.780	C3	C4	C5	119.524
C3	C4	H10	120.238	C4	C3	H9	119.983
C4	C5	C6	120.274	C4	C5	H11	119.983
C5	C1	C7	150.318	C5	C4	H10	120.238
C5	C6	H12	119.780	C6	C5	H11	119.744
H13	C7	H14	118.182

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

using model chemistry: ROHF/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	-0.007
2	C	-0.211
3	C	-0.193
4	C	-0.203
5	C	-0.193
6	C	-0.211
7	C	-0.318
8	H	0.200
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.200
13	H	0.170
14	H	0.170

<r²>	189.714
(<r²>)^1/2	13.774

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

using model chemistry: ROHF/6-31G

States and conformations

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