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	hartrees
Energy at 0K	-269.160709
Energy at 298.15K	-269.167758
HF Energy	-269.160709
Nuclear repulsion energy	261.507427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3364	2879	21.97
2	A₁	3343	2861	23.76
3	A₁	3327	2847	11.39
4	A₁	3319	2839	7.86
5	A₁	1782	1525	2.14
6	A₁	1652	1413	16.71
7	A₁	1609	1376	0.19
8	A₁	1330	1138	0.27
9	A₁	1290	1103	0.52
10	A₁	1121	959	1.30
11	A₁	1080	924	0.61
12	A₁	875	749	0.42
13	A₁	571	488	0.64
14	A₂	1082	926	0.00
15	A₂	938	803	0.00
16	A₂	458	392	0.00
17	A₂	339	290	0.00
18	B₁	1104	944	0.08
19	B₁	1013	867	4.08
20	B₁	836	716	68.12
21	B₁	765	654	34.16
22	B₁	546	467	0.62
23	B₁	453	388	61.31
24	B₁	233	199	3.67
25	B₂	3421	2927	14.95
26	B₂	3352	2868	66.77
27	B₂	3332	2850	1.19
28	B₂	1762	1507	1.16
29	B₂	1606	1374	10.11
30	B₂	1473	1260	0.57
31	B₂	1333	1141	0.14
32	B₂	1212	1037	0.09
33	B₂	1172	1003	3.16
34	B₂	1040	890	1.21
35	B₂	679	581	0.03
36	B₂	376	322	0.26

Atom	y (Å)	z (Å)
C1	0.000	0.968
C2	1.198	0.250
C3	1.197	-1.132
C4	0.000	-1.831
C5	-1.197	-1.132
C6	-1.198	0.250
C7	0.000	2.416
H8	2.133	0.782
H9	2.131	-1.666
H10	0.000	-2.906
H11	-2.131	-1.666
H12	-2.133	0.782
H13	0.920	2.968
H14	-0.920	2.968

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3971	2.4176	2.7989	2.4176	1.3971	1.4478	2.1415	3.3881	3.8742	3.3881	2.1415	2.2011	2.2011
C2	1.3971		1.3819	2.4007	2.7652	2.3962	2.4756	1.0761	2.1306	3.3754	3.8408	3.3737	2.7325	3.4459
C3	2.4176	1.3819		1.3859	2.3940	2.7652	3.7448	2.1309	1.0756	2.1398	3.3705	3.8412	4.1096	4.6143
C4	2.7989	2.4007	1.3859		1.3859	2.4007	4.2467	3.3729	2.1373	1.0753	2.1373	3.3729	4.8860	4.8860
C5	2.4176	2.7652	2.3940	1.3859		1.3819	3.7448	3.8412	3.3705	2.1398	1.0756	2.1309	4.6143	4.1096
C6	1.3971	2.3962	2.7652	2.4007	1.3819		2.4756	3.3737	3.8408	3.3754	2.1306	1.0761	3.4459	2.7325
C7	1.4478	2.4756	3.7448	4.2467	3.7448	2.4756		2.6874	4.6046	5.3220	4.6046	2.6874	1.0726	1.0726
H8	2.1415	1.0761	2.1309	3.3729	3.8412	3.3737	2.6874		2.4477	4.2604	4.9169	4.2668	2.5005	3.7550
H9	3.3881	2.1306	1.0756	2.1373	3.3705	3.8408	4.6046	2.4477		2.4655	4.2619	4.9169	4.7895	5.5478
H10	3.8742	3.3754	2.1398	1.0753	2.1398	3.3754	5.3220	4.2604	2.4655		2.4655	4.2604	5.9455	5.9455
H11	3.3881	3.8408	3.3705	2.1373	1.0756	2.1306	4.6046	4.9169	4.2619	2.4655		2.4477	5.5478	4.7895
H12	2.1415	3.3737	3.8412	3.3729	2.1309	1.0761	2.6874	4.2668	4.9169	4.2604	2.4477		3.7550	2.5005
H13	2.2011	2.7325	4.1096	4.8860	4.6143	3.4459	1.0726	2.5005	4.7895	5.9455	5.5478	3.7550		1.8393
H14	2.2011	3.4459	4.6143	4.8860	4.1096	2.7325	1.0726	3.7550	5.5478	5.9455	4.7895	2.5005	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.907	C1	C2	H8	119.407
C1	C6	C5	120.907	C1	C6	H12	119.407
C1	C7	H13	120.970	C1	C7	H14	120.970
C2	C1	C6	118.093	C2	C1	C7	120.953
C2	C3	C4	120.309	C2	C3	H9	119.694
C3	C2	H8	119.686	C3	C4	C5	119.474
C3	C4	H10	120.263	C4	C3	H9	119.996
C4	C5	C6	120.309	C4	C5	H11	119.996
C5	C1	C7	150.323	C5	C4	H10	120.263
C5	C6	H12	119.686	C6	C5	H11	119.694
H13	C7	H14	118.060

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

using model chemistry: ROHF/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	0.054
2	C	-0.248
3	C	-0.203
4	C	-0.230
5	C	-0.203
6	C	-0.248
7	C	-0.468
8	H	0.214
9	H	0.217
10	H	0.216
11	H	0.217
12	H	0.214
13	H	0.234
14	H	0.234

<r²>	189.321
(<r²>)^1/2	13.759

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

using model chemistry: ROHF/6-311G*

States and conformations

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