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	hartrees
Energy at 0K	-269.844633
Energy at 298.15K	-269.851699
HF Energy	-269.139418
Nuclear repulsion energy	261.389569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3084	15.52
2	A₁	3320	3066	7.93
3	A₁	3305	3053	6.53
4	A₁	3294	3042	6.52
5	A₁	1688	1559	1.54
6	A₁	1593	1471	8.85
7	A₁	1584	1463	0.00
8	A₁	1333	1231	3.22
9	A₁	1246	1151	0.06
10	A₁	1091	1008	1.03
11	A₁	1027	949	0.00
12	A₁	867	801	0.19
13	A₁	554	512	0.39
14	A₂	1006	930	0.00
15	A₂	880	813	0.00
16	A₂	529	489	0.00
17	A₂	408	377	0.00
18	B₁	994	918	0.73
19	B₁	928	857	3.17
20	B₁	779	720	98.89
21	B₁	718	663	16.37
22	B₁	661	611	12.29
23	B₁	493	456	10.90
24	B₁	212	196	1.12
25	B₂	3391	3132	8.79
26	B₂	3326	3073	38.46
27	B₂	3308	3056	0.76
28	B₂	1682	1554	1.51
29	B₂	1564	1444	7.28
30	B₂	1428	1319	0.52
31	B₂	1360	1256	0.05
32	B₂	1221	1128	0.01
33	B₂	1182	1092	2.38
34	B₂	1029	950	0.96
35	B₂	654	604	0.01
36	B₂	376	347	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.985
C2	1.211	0.250
C3	1.204	-1.125
C4	0.000	-1.826
C5	-1.204	-1.125
C6	-1.211	0.250
C7	0.000	2.387
H8	2.148	0.787
H9	2.139	-1.666
H10	0.000	-2.905
H11	-2.139	-1.666
H12	-2.148	0.787
H13	0.921	2.947
H14	-0.921	2.947

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4170	2.4299	2.8114	2.4299	1.4170	1.4013	2.1570	3.4064	3.8907	3.4064	2.1570	2.1671	2.1671
C2	1.4170		1.3747	2.4030	2.7790	2.4219	2.4564	1.0804	2.1283	3.3794	3.8590	3.4016	2.7130	3.4382
C3	2.4299	1.3747		1.3934	2.4085	2.7790	3.7125	2.1327	1.0799	2.1493	3.3869	3.8594	4.0820	4.5934
C4	2.8114	2.4030	1.3934		1.3934	2.4030	4.2127	3.3829	2.1452	1.0793	2.1452	3.3829	4.8611	4.8611
C5	2.4299	2.7790	2.4085	1.3934		1.3747	3.7125	3.8594	3.3869	2.1493	1.0799	2.1327	4.5934	4.0820
C6	1.4170	2.4219	2.7790	2.4030	1.3747		2.4564	3.4016	3.8590	3.3794	2.1283	1.0804	3.4382	2.7130
C7	1.4013	2.4564	3.7125	4.2127	3.7125	2.4564		2.6778	4.5823	5.2921	4.5823	2.6778	1.0781	1.0781
H8	2.1570	1.0804	2.1327	3.3829	3.8594	3.4016	2.6778		2.4531	4.2721	4.9393	4.2957	2.4837	3.7525
H9	3.4064	2.1283	1.0799	2.1452	3.3869	3.8590	4.5823	2.4531		2.4725	4.2784	4.9393	4.7707	5.5354
H10	3.8907	3.3794	2.1493	1.0793	2.1493	3.3794	5.2921	4.2721	2.4725		2.4725	4.2721	5.9244	5.9244
H11	3.4064	3.8590	3.3869	2.1452	1.0799	2.1283	4.5823	4.9393	4.2784	2.4725		2.4531	5.5354	4.7707
H12	2.1570	3.4016	3.8594	3.3829	2.1327	1.0804	2.6778	4.2957	4.9393	4.2721	2.4531		3.7525	2.4837
H13	2.1671	2.7130	4.0820	4.8611	4.5934	3.4382	1.0781	2.4837	4.7707	5.9244	5.5354	3.7525		1.8420
H14	2.1671	3.4382	4.5934	4.8611	4.0820	2.7130	1.0781	3.7525	5.5354	5.9244	4.7707	2.4837	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.002	C1	C2	H8	118.855
C1	C6	C5	121.002	C1	C6	H12	118.855
C1	C7	H13	121.316	C1	C7	H14	121.316
C2	C1	C6	117.436	C2	C1	C7	121.282
C2	C3	C4	120.481	C2	C3	H9	119.751
C3	C2	H8	120.143	C3	C4	C5	119.597
C3	C4	H10	120.201	C4	C3	H9	119.768
C4	C5	C6	120.481	C4	C5	H11	119.768
C5	C1	C7	150.290	C5	C4	H10	120.201
C5	C6	H12	120.143	C6	C5	H11	119.751
H13	C7	H14	117.369

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

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

using model chemistry: CID/6-31G*

States and conformations

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