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	hartrees
Energy at 0K	-269.230397
Energy at 298.15K	-269.237511
HF Energy	-269.230397
Nuclear repulsion energy	260.525932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3025	16.74
2	A₁	3324	3007	12.28
3	A₁	3309	2994	5.54
4	A₁	3284	2971	10.43
5	A₁	1639	1482	0.35
6	A₁	1613	1459	4.13
7	A₁	1596	1444	2.79
8	A₁	1334	1207	0.57
9	A₁	1236	1118	0.06
10	A₁	1070	968	0.56
11	A₁	1029	931	0.06
12	A₁	848	767	0.02
13	A₁	554	501	0.20
14	A₂	1009	913	0.00
15	A₂	853	772	0.00
16	A₂	546	494	0.00
17	A₂	398	360	0.00
18	B₁	1019	922	0.06
19	B₁	923	835	5.17
20	B₁	788	713	73.32
21	B₁	736	666	1.22
22	B₁	690	624	46.56
23	B₁	492	445	15.28
24	B₁	206	186	1.45
25	B₂	3378	3056	11.50
26	B₂	3331	3013	44.28
27	B₂	3312	2996	0.50
28	B₂	1635	1479	1.61
29	B₂	1553	1405	2.84
30	B₂	1445	1307	0.62
31	B₂	1391	1259	0.00
32	B₂	1224	1108	0.00
33	B₂	1157	1046	0.66
34	B₂	1028	930	1.11
35	B₂	651	589	0.01
36	B₂	384	347	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.993
C2	1.217	0.254
C3	1.211	-1.131
C4	0.000	-1.835
C5	-1.211	-1.131
C6	-1.217	0.254
C7	0.000	2.393
H8	2.149	0.786
H9	2.140	-1.668
H10	0.000	-2.908
H11	-2.140	-1.668
H12	-2.149	0.786
H13	0.918	2.947
H14	-0.918	2.947

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4241	2.4449	2.8282	2.4449	1.4241	1.4002	2.1594	3.4147	3.9008	3.4147	2.1594	2.1591	2.1591
C2	1.4241		1.3846	2.4174	2.7948	2.4342	2.4617	1.0736	2.1316	3.3875	3.8681	3.4083	2.7101	3.4374
C3	2.4449	1.3846		1.4006	2.4214	2.7948	3.7265	2.1343	1.0732	2.1500	3.3935	3.8684	4.0886	4.6005
C4	2.8282	2.4174	1.4006		1.4006	2.4174	4.2284	3.3896	2.1466	1.0726	2.1466	3.3896	4.8696	4.8696
C5	2.4449	2.7948	2.4214	1.4006		1.3846	3.7265	3.8684	3.3935	2.1500	1.0732	2.1343	4.6005	4.0886
C6	1.4241	2.4342	2.7948	2.4174	1.3846		2.4617	3.4083	3.8681	3.3875	2.1316	1.0736	3.4374	2.7101
C7	1.4002	2.4617	3.7265	4.2284	3.7265	2.4617		2.6841	4.5905	5.3010	4.5905	2.6841	1.0724	1.0724
H8	2.1594	1.0736	2.1343	3.3896	3.8684	3.4083	2.6841		2.4536	4.2734	4.9416	4.2989	2.4874	3.7527
H9	3.4147	2.1316	1.0732	2.1466	3.3935	3.8681	4.5905	2.4536		2.4733	4.2801	4.9416	4.7739	5.5364
H10	3.9008	3.3875	2.1500	1.0726	2.1500	3.3875	5.3010	4.2734	2.4733		2.4733	4.2734	5.9264	5.9264
H11	3.4147	3.8681	3.3935	2.1466	1.0732	2.1316	4.5905	4.9416	4.2801	2.4733		2.4536	5.5364	4.7739
H12	2.1594	3.4083	3.8684	3.3896	2.1343	1.0736	2.6841	4.2989	4.9416	4.2734	2.4536		3.7527	2.4874
H13	2.1591	2.7101	4.0886	4.8696	4.6005	3.4374	1.0724	2.4874	4.7739	5.9264	5.5364	3.7527		1.8368
H14	2.1591	3.4374	4.6005	4.8696	4.0886	2.7101	1.0724	3.7527	5.5364	5.9264	4.7739	2.4874	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.020	C1	C2	H8	118.998
C1	C6	C5	121.020	C1	C6	H12	118.998
C1	C7	H13	121.092	C1	C7	H14	121.092
C2	C1	C6	117.433	C2	C1	C7	121.284
C2	C3	C4	120.445	C2	C3	H9	119.751
C3	C2	H8	119.982	C3	C4	C5	119.638
C3	C4	H10	120.181	C4	C3	H9	119.805
C4	C5	C6	120.445	C4	C5	H11	119.805
C5	C1	C7	150.317	C5	C4	H10	120.181
C5	C6	H12	119.982	C6	C5	H11	119.751
H13	C7	H14	117.817

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

using model chemistry: HF/daug-cc-pVTZ

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	2.926
2	C	-0.378
3	C	-0.669
4	C	-0.072
5	C	-0.669
6	C	-0.378
7	C	-2.979
8	H	0.280
9	H	0.415
10	H	0.242
11	H	0.415
12	H	0.280
13	H	0.294
14	H	0.294

<r²>	190.203
(<r²>)^1/2	13.791

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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