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	hartrees
Energy at 0K	-268.138737
Energy at 298.15K	-268.145879
HF Energy	-267.640686
Nuclear repulsion energy	260.131889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3067	12.06
2	A₁	3267	3044	4.55
3	A₁	3252	3030	5.43
4	A₁	3233	3012	7.92
5	A₁	1632	1520	2.45
6	A₁	1587	1479	0.01
7	A₁	1570	1463	10.16
8	A₁	1315	1225	1.72
9	A₁	1249	1164	0.17
10	A₁	1073	999	1.22
11	A₁	1026	956	0.03
12	A₁	850	792	0.20
13	A₁	569	530	0.31
14	A₂	1020	950	0.00
15	A₂	874	815	0.00
16	A₂	518	483	0.00
17	A₂	412	383	0.00
18	B₁	1014	944	0.66
19	B₁	930	866	2.77
20	B₁	782	729	103.42
21	B₁	720	670	0.52
22	B₁	703	655	45.34
23	B₁	493	459	16.44
24	B₁	210	196	1.52
25	B₂	3327	3099	8.55
26	B₂	3275	3051	28.72
27	B₂	3253	3030	1.72
28	B₂	1622	1511	3.61
29	B₂	1541	1436	6.10
30	B₂	1443	1344	0.98
31	B₂	1315	1225	0.03
32	B₂	1215	1132	0.10
33	B₂	1175	1095	2.17
34	B₂	1021	951	0.53
35	B₂	673	627	0.00
36	B₂	385	358	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.219	0.250
C3	1.211	-1.131
C4	0.000	-1.835
C5	-1.211	-1.131
C6	-1.219	0.250
C7	0.000	2.399
H8	2.157	0.790
H9	2.146	-1.673
H10	0.000	-2.916
H11	-2.146	-1.673
H12	-2.157	0.790
H13	0.923	2.961
H14	-0.923	2.961

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4258	2.4425	2.8258	2.4425	1.4258	1.4085	2.1660	3.4204	3.9063	3.4204	2.1660	2.1758	2.1758
C2	1.4258		1.3811	2.4153	2.7943	2.4371	2.4704	1.0821	2.1351	3.3923	3.8753	3.4180	2.7265	3.4547
C3	2.4425	1.3811		1.4006	2.4211	2.7943	3.7318	2.1409	1.0811	2.1567	3.3999	3.8764	4.1016	4.6146
C4	2.8258	2.4153	1.4006		1.4006	2.4153	4.2344	3.3972	2.1520	1.0805	2.1520	3.3972	4.8840	4.8840
C5	2.4425	2.7943	2.4211	1.4006		1.3811	3.7318	3.8764	3.3999	2.1567	1.0811	2.1409	4.6146	4.1016
C6	1.4258	2.4371	2.7943	2.4153	1.3811		2.4704	3.4180	3.8753	3.3923	2.1351	1.0821	3.4547	2.7265
C7	1.4085	2.4704	3.7318	4.2344	3.7318	2.4704		2.6910	4.6029	5.3149	4.6029	2.6910	1.0808	1.0808
H8	2.1660	1.0821	2.1409	3.3972	3.8764	3.4180	2.6910		2.4627	4.2873	4.9574	4.3132	2.4968	3.7683
H9	3.4204	2.1351	1.0811	2.1520	3.3999	3.8753	4.6029	2.4627		2.4798	4.2917	4.9574	4.7922	5.5580
H10	3.9063	3.3923	2.1567	1.0805	2.1567	3.3923	5.3149	4.2873	2.4798		2.4798	4.2873	5.9485	5.9485
H11	3.4204	3.8753	3.3999	2.1520	1.0811	2.1351	4.6029	4.9574	4.2917	2.4798		2.4627	5.5580	4.7922
H12	2.1660	3.4180	3.8764	3.3972	2.1409	1.0821	2.6910	4.3132	4.9574	4.2873	2.4627		3.7683	2.4968
H13	2.1758	2.7265	4.1016	4.8840	4.6146	3.4547	1.0808	2.4968	4.7922	5.9485	5.5580	3.7683		1.8469
H14	2.1758	3.4547	4.6146	4.8840	4.1016	2.7265	1.0808	3.7683	5.5580	5.9485	4.7922	2.4968	1.8469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.952	C1	C2	H8	118.817
C1	C6	C5	120.952	C1	C6	H12	118.817
C1	C7	H13	121.305	C1	C7	H14	121.305
C2	C1	C6	117.435	C2	C1	C7	121.283
C2	C3	C4	120.524	C2	C3	H9	119.769
C3	C2	H8	120.231	C3	C4	C5	119.612
C3	C4	H10	120.194	C4	C3	H9	119.707
C4	C5	C6	120.524	C4	C5	H11	119.707
C5	C1	C7	150.289	C5	C4	H10	120.194
C5	C6	H12	120.231	C6	C5	H11	119.769
H13	C7	H14	117.391

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

using model chemistry: CID/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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All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: CID/3-21G

States and conformations

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