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	hartrees
Energy at 0K	-269.577601
Energy at 298.15K	-269.584591
HF Energy	-269.069453
Nuclear repulsion energy	257.439890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3126	22.53
2	A₁	3209	3097	6.50
3	A₁	3187	3077	5.78
4	A₁	3166	3056	18.35
5	A₁	1637	1580	1.40
6	A₁	1545	1491	4.14
7	A₁	1528	1475	10.49
8	A₁	1285	1241	3.09
9	A₁	1218	1176	0.29
10	A₁	1060	1023	3.47
11	A₁	992	957	0.21
12	A₁	836	807	0.47
13	A₁	546	527	0.38
14	A₂	995	961	0.00
15	A₂	872	842	0.00
16	A₂	503	485	0.00
17	A₂	412	397	0.00
18	B₁	997	962	0.07
19	B₁	913	881	6.30
20	B₁	790	763	121.27
21	B₁	711	687	29.38
22	B₁	672	648	50.29
23	B₁	496	479	27.78
24	B₁	208	201	2.20
25	B₂	3286	3172	12.30
26	B₂	3220	3108	49.31
27	B₂	3190	3080	1.98
28	B₂	1629	1572	1.58
29	B₂	1507	1455	6.35
30	B₂	1393	1344	0.25
31	B₂	1280	1236	0.00
32	B₂	1186	1145	0.01
33	B₂	1158	1118	7.63
34	B₂	1000	966	1.60
35	B₂	647	625	0.01
36	B₂	367	354	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.999
C2	1.230	0.251
C3	1.223	-1.142
C4	0.000	-1.855
C5	-1.223	-1.142
C6	-1.230	0.251
C7	0.000	2.430
H8	2.177	0.797
H9	2.168	-1.690
H10	0.000	-2.947
H11	-2.168	-1.690
H12	-2.177	0.797
H13	0.934	2.995
H14	-0.934	2.995

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4391	2.4653	2.8538	2.4653	1.4391	1.4311	2.1865	3.4539	3.9457	3.4539	2.1865	2.2043	2.2043
C2	1.4391		1.3932	2.4390	2.8204	2.4593	2.5017	1.0936	2.1561	3.4264	3.9130	3.4503	2.7601	3.4945
C3	2.4653	1.3932		1.4154	2.4453	2.8204	3.7753	2.1613	1.0926	2.1801	3.4344	3.9140	4.1475	4.6657
C4	2.8538	2.4390	1.4154		1.4154	2.4390	4.2849	3.4314	2.1740	1.0919	2.1740	3.4314	4.9396	4.9396
C5	2.4653	2.8204	2.4453	1.4154		1.3932	3.7753	3.9140	3.4344	2.1801	1.0926	2.1613	4.6657	4.1475
C6	1.4391	2.4593	2.8204	2.4390	1.3932		2.5017	3.4503	3.9130	3.4264	2.1561	1.0936	3.4945	2.7601
C7	1.4311	2.5017	3.7753	4.2849	3.7753	2.5017		2.7214	4.6555	5.3768	4.6555	2.7214	1.0917	1.0917
H8	2.1865	1.0936	2.1613	3.4314	3.9140	3.4503	2.7214		2.4873	4.3311	5.0065	4.3544	2.5256	3.8093
H9	3.4539	2.1561	1.0926	2.1740	3.4344	3.9130	4.6555	2.4873		2.5058	4.3355	5.0065	4.8454	5.6191
H10	3.9457	3.4264	2.1801	1.0919	2.1801	3.4264	5.3768	4.3311	2.5058		2.5058	4.3311	6.0153	6.0153
H11	3.4539	3.9130	3.4344	2.1740	1.0926	2.1561	4.6555	5.0065	4.3355	2.5058		2.4873	5.6191	4.8454
H12	2.1865	3.4503	3.9140	3.4314	2.1613	1.0936	2.7214	4.3544	5.0065	4.3311	2.4873		3.8093	2.5256
H13	2.2043	2.7601	4.1475	4.9396	4.6657	3.4945	1.0917	2.5256	4.8454	6.0153	5.6191	3.8093		1.8676
H14	2.2043	3.4945	4.6657	4.9396	4.1475	2.7601	1.0917	3.8093	5.6191	6.0153	4.8454	2.5256	1.8676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.008	C1	C2	H8	118.755
C1	C6	C5	121.008	C1	C6	H12	118.755
C1	C7	H13	121.205	C1	C7	H14	121.205
C2	C1	C6	117.408	C2	C1	C7	121.296
C2	C3	C4	120.541	C2	C3	H9	119.824
C3	C2	H8	120.237	C3	C4	C5	119.495
C3	C4	H10	120.252	C4	C3	H9	119.636
C4	C5	C6	120.541	C4	C5	H11	119.636
C5	C1	C7	150.268	C5	C4	H10	120.252
C5	C6	H12	120.237	C6	C5	H11	119.824
H13	C7	H14	117.591

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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