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	hartrees
Energy at 0K	-270.110455
Energy at 298.15K
HF Energy	-269.218060
Nuclear repulsion energy	262.809709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3094	10.17
2	A₁	3244	3075	0.89
3	A₁	3228	3060	7.19
4	A₁	3220	3052	5.65
5	A₁	1714	1624	0.95
6	A₁	1548	1468	8.47
7	A₁	1520	1441	2.73
8	A₁	1283	1216	3.42
9	A₁	1199	1137	1.22
10	A₁	1084	1028	2.49
11	A₁	984	933	0.14
12	A₁	860	815	0.87
13	A₁	545	517	0.61
14	A₂	817	775	0.00
15	A₂	731	693	0.00
16	A₂	409	388	0.00
17	A₂	160i	152i	0.00
18	B₁	880	834	0.00
19	B₁	742	704	27.22
20	B₁	680	645	76.32
21	B₁	431	408	53.64
22	B₁	171	162	0.49
23	B₁	354i	335i	4.80
24	B₁	1947i	1845i	2.12
25	B₂	3333	3159	4.05
26	B₂	3250	3080	23.84
27	B₂	3231	3063	0.97
28	B₂	1693	1605	0.51
29	B₂	1543	1463	7.39
30	B₂	1379	1307	0.35
31	B₂	1276	1209	0.22
32	B₂	1171	1110	4.96
33	B₂	1155	1095	0.99
34	B₂	1002	950	2.62
35	B₂	648	615	0.00
36	B₂	360	342	0.18

Atom	y (Å)	z (Å)
C1	0.000	0.971
C2	1.204	0.244
C3	1.195	-1.114
C4	0.000	-1.808
C5	-1.195	-1.114
C6	-1.204	0.244
C7	0.000	2.371
H8	2.142	0.783
H9	2.130	-1.657
H10	0.000	-2.888
H11	-2.130	-1.657
H12	-2.142	0.783
H13	0.923	2.931
H14	-0.923	2.931

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4061	2.4033	2.7788	2.4033	1.4061	1.3998	2.1499	3.3830	3.8597	3.3830	2.1499	2.1666	2.1666
C2	1.4061		1.3586	2.3789	2.7562	2.4072	2.4437	1.0818	2.1151	3.3560	3.8377	3.3884	2.7015	3.4268
C3	2.4033	1.3586		1.3812	2.3891	2.7562	3.6843	2.1206	1.0815	2.1389	3.3685	3.8381	4.0546	4.5663
C4	2.7788	2.3789	1.3812		1.3812	2.3789	4.1787	3.3614	2.1352	1.0808	2.1352	3.3614	4.8280	4.8280
C5	2.4033	2.7562	2.3891	1.3812		1.3586	3.6843	3.8381	3.3685	2.1389	1.0815	2.1206	4.5663	4.0546
C6	1.4061	2.4072	2.7562	2.3789	1.3586		2.4437	3.3884	3.8377	3.3560	2.1151	1.0818	3.4268	2.7015
C7	1.3998	2.4437	3.6843	4.1787	3.6843	2.4437		2.6661	4.5567	5.2595	4.5567	2.6661	1.0799	1.0799
H8	2.1499	1.0818	2.1206	3.3614	3.8381	3.3884	2.6661		2.4404	4.2506	4.9195	4.2834	2.4696	3.7427
H9	3.3830	2.1151	1.0815	2.1352	3.3685	3.8377	4.5567	2.4404		2.4602	4.2597	4.9195	4.7445	5.5114
H10	3.8597	3.3560	2.1389	1.0808	2.1389	3.3560	5.2595	4.2506	2.4602		2.4602	4.2506	5.8925	5.8925
H11	3.3830	3.8377	3.3685	2.1352	1.0815	2.1151	4.5567	4.9195	4.2597	2.4602		2.4404	5.5114	4.7445
H12	2.1499	3.3884	3.8381	3.3614	2.1206	1.0818	2.6661	4.2834	4.9195	4.2506	2.4404		3.7427	2.4696
H13	2.1666	2.7015	4.0546	4.8280	4.5663	3.4268	1.0799	2.4696	4.7445	5.8925	5.5114	3.7427		1.8464
H14	2.1666	3.4268	4.5663	4.8280	4.0546	2.7015	1.0799	3.7427	5.5114	5.8925	4.7445	2.4696	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.747	C1	C2	H8	118.998
C1	C6	C5	120.747	C1	C6	H12	118.998
C1	C7	H13	121.250	C1	C7	H14	121.250
C2	C1	C6	117.742	C2	C1	C7	121.129
C2	C3	C4	120.516	C2	C3	H9	119.755
C3	C2	H8	120.255	C3	C4	C5	119.731
C3	C4	H10	120.134	C4	C3	H9	119.729
C4	C5	C6	120.516	C4	C5	H11	119.729
C5	C1	C7	150.196	C5	C4	H10	120.134
C5	C6	H12	120.255	C6	C5	H11	119.755
H13	C7	H14	117.499

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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