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	hartrees
Energy at 0K	-43.697609
Energy at 298.15K	-43.704424
HF Energy	-43.697609
Nuclear repulsion energy	129.615647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3082	16.31
2	A₁	3171	3062	14.48
3	A₁	3151	3043	13.41
4	A₁	3147	3039	0.01
5	A₁	1603	1548	0.54
6	A₁	1507	1455	6.03
7	A₁	1484	1434	2.57
8	A₁	1280	1236	2.01
9	A₁	1170	1130	0.23
10	A₁	1028	992	3.44
11	A₁	973	940	0.23
12	A₁	817	789	0.46
13	A₁	512	494	0.33
14	A₂	996	961	0.00
15	A₂	860	830	0.00
16	A₂	503	486	0.00
17	A₂	385	372	0.00
18	B₁	1002	968	0.71
19	B₁	933	901	24.46
20	B₁	799	771	150.68
21	B₁	736	711	0.61
22	B₁	672	649	47.44
23	B₁	470	454	18.00
24	B₁	204	197	1.60
25	B₂	3240	3128	15.71
26	B₂	3179	3070	43.62
27	B₂	3156	3048	0.19
28	B₂	1583	1528	0.81
29	B₂	1463	1413	4.68
30	B₂	1370	1323	0.49
31	B₂	1326	1280	0.26
32	B₂	1153	1113	0.02
33	B₂	1102	1065	5.08
34	B₂	963	930	1.43
35	B₂	602	582	0.00
36	B₂	338	326	0.07

Atom	y (Å)	z (Å)
C1	0.000	1.005
C2	1.239	0.258
C3	1.231	-1.150
C4	0.000	-1.866
C5	-1.231	-1.150
C6	-1.239	0.258
C7	0.000	2.435
H8	2.187	0.805
H9	2.179	-1.698
H10	0.000	-2.961
H11	-2.179	-1.698
H12	-2.187	0.805
H13	0.936	3.003
H14	-0.936	3.003

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4467	2.4825	2.8717	2.4825	1.4467	1.4301	2.1958	3.4723	3.9659	3.4723	2.1958	2.2060	2.2060
C2	1.4467		1.4082	2.4591	2.8434	2.4774	2.5051	1.0945	2.1704	3.4487	3.9381	3.4687	2.7617	3.5019
C3	2.4825	1.4082		1.4246	2.4630	2.8434	3.7913	2.1761	1.0947	2.1895	3.4546	3.9378	4.1638	4.6847
C4	2.8717	2.4591	1.4246		1.4246	2.4591	4.3018	3.4522	2.1859	1.0942	2.1859	3.4522	4.9585	4.9585
C5	2.4825	2.8434	2.4630	1.4246		1.4082	3.7913	3.9378	3.4546	2.1895	1.0947	2.1761	4.6847	4.1638
C6	1.4467	2.4774	2.8434	2.4591	1.4082		2.5051	3.4687	3.9381	3.4487	2.1704	1.0945	3.5019	2.7617
C7	1.4301	2.5051	3.7913	4.3018	3.7913	2.5051		2.7276	4.6727	5.3960	4.6727	2.7276	1.0944	1.0944
H8	2.1958	1.0945	2.1761	3.4522	3.9378	3.4687	2.7276		2.5029	4.3544	5.0326	4.3733	2.5291	3.8185
H9	3.4723	2.1704	1.0947	2.1859	3.4546	3.9381	4.6727	2.5029		2.5187	4.3588	5.0326	4.8626	5.6394
H10	3.9659	3.4487	2.1895	1.0942	2.1895	3.4487	5.3960	4.3544	2.5187		2.5187	4.3544	6.0366	6.0366
H11	3.4723	3.9381	3.4546	2.1859	1.0947	2.1704	4.6727	5.0326	4.3588	2.5187		2.5029	5.6394	4.8626
H12	2.1958	3.4687	3.9378	3.4522	2.1761	1.0945	2.7276	4.3733	5.0326	4.3544	2.5029		3.8185	2.5291
H13	2.2060	2.7617	4.1638	4.9585	4.6847	3.5019	1.0944	2.5291	4.8626	6.0366	5.6394	3.8185		1.8715
H14	2.2060	3.5019	4.6847	4.9585	4.1638	2.7617	1.0944	3.8185	5.6394	6.0366	4.8626	2.5291	1.8715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.811	C1	C2	H8	118.910
C1	C6	C5	120.811	C1	C6	H12	118.910
C1	C7	H13	121.239	C1	C7	H14	121.239
C2	C1	C6	117.792	C2	C1	C7	121.104
C2	C3	C4	120.471	C2	C3	H9	119.726
C3	C2	H8	120.279	C3	C4	C5	119.644
C3	C4	H10	120.178	C4	C3	H9	119.804
C4	C5	C6	120.471	C4	C5	H11	119.804
C5	C1	C7	150.260	C5	C4	H10	120.178
C5	C6	H12	120.279	C6	C5	H11	119.726
H13	C7	H14	117.523

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	0.436
2	C	-0.216
3	C	-0.396
4	C	-0.278
5	C	-0.396
6	C	-0.216
7	C	-0.948
8	H	0.326
9	H	0.297
10	H	0.293
11	H	0.297
12	H	0.326
13	H	0.237
14	H	0.237

<r²>	156.638
(<r²>)^1/2	12.515

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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