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	hartrees
Energy at 0K	-270.498298
Energy at 298.15K	-270.505138
HF Energy	-270.498298
Nuclear repulsion energy	257.837626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3117	18.74
2	A₁	3138	3094	7.02
3	A₁	3121	3078	8.69
4	A₁	3111	3068	6.57
5	A₁	1583	1561	1.08
6	A₁	1495	1475	8.37
7	A₁	1480	1460	0.00
8	A₁	1301	1283	3.67
9	A₁	1193	1176	0.05
10	A₁	1028	1014	1.67
11	A₁	990	976	0.38
12	A₁	823	812	0.34
13	A₁	531	523	0.24
14	A₂	950	937	0.00
15	A₂	822	810	0.00
16	A₂	498	491	0.00
17	A₂	385	380	0.00
18	B₁	977	963	0.09
19	B₁	886	874	9.94
20	B₁	776	765	78.71
21	B₁	715	706	1.12
22	B₁	677	667	46.80
23	B₁	471	464	12.88
24	B₁	198	195	1.16
25	B₂	3214	3170	12.56
26	B₂	3144	3100	48.43
27	B₂	3123	3080	1.17
28	B₂	1553	1531	0.94
29	B₂	1461	1440	5.82
30	B₂	1367	1348	0.57
31	B₂	1342	1324	1.57
32	B₂	1183	1167	0.02
33	B₂	1112	1097	2.92
34	B₂	964	951	1.14
35	B₂	625	616	0.00
36	B₂	353	349	0.18

Atom	y (Å)	z (Å)
C1	0.000	1.003
C2	1.227	0.254
C3	1.221	-1.142
C4	0.000	-1.853
C5	-1.221	-1.142
C6	-1.227	0.254
C7	0.000	2.417
H8	2.176	0.801
H9	2.168	-1.689
H10	0.000	-2.946
H11	-2.168	-1.689
H12	-2.176	0.801
H13	0.934	2.983
H14	-0.934	2.983

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4379	2.4678	2.8557	2.4678	1.4379	1.4134	2.1849	3.4565	3.9489	3.4565	2.1849	2.1896	2.1896
C2	1.4379		1.3958	2.4383	2.8182	2.4550	2.4865	1.0946	2.1588	3.4274	3.9123	3.4467	2.7449	3.4816
C3	2.4678	1.3958		1.4127	2.4416	2.8182	3.7618	2.1649	1.0941	2.1784	3.4328	3.9128	4.1349	4.6540
C4	2.8557	2.4383	1.4127		1.4127	2.4383	4.2691	3.4317	2.1743	1.0933	2.1743	3.4317	4.9253	4.9253
C5	2.4678	2.8182	2.4416	1.4127		1.3958	3.7618	3.9128	3.4328	2.1784	1.0941	2.1649	4.6540	4.1349
C6	1.4379	2.4550	2.8182	2.4383	1.3958		2.4865	3.4467	3.9123	3.4274	2.1588	1.0946	3.4816	2.7449
C7	1.4134	2.4865	3.7618	4.2691	3.7618	2.4865		2.7096	4.6428	5.3624	4.6428	2.7096	1.0928	1.0928
H8	2.1849	1.0946	2.1649	3.4317	3.9128	3.4467	2.7096		2.4903	4.3330	5.0069	4.3511	2.5103	3.7989
H9	3.4565	2.1588	1.0941	2.1743	3.4328	3.9123	4.6428	2.4903		2.5062	4.3363	5.0069	4.8324	5.6085
H10	3.9489	3.4274	2.1784	1.0933	2.1784	3.4274	5.3624	4.3330	2.5062		2.5062	4.3330	6.0023	6.0023
H11	3.4565	3.9123	3.4328	2.1743	1.0941	2.1588	4.6428	5.0069	4.3363	2.5062		2.4903	5.6085	4.8324
H12	2.1849	3.4467	3.9128	3.4317	2.1649	1.0946	2.7096	4.3511	5.0069	4.3330	2.4903		3.7989	2.5103
H13	2.1896	2.7449	4.1349	4.9253	4.6540	3.4816	1.0928	2.5103	4.8324	6.0023	5.6085	3.7989		1.8686
H14	2.1896	3.4816	4.6540	4.9253	4.1349	2.7449	1.0928	3.7989	5.6085	6.0023	4.8324	2.5103	1.8686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.113	C1	C2	H8	118.618
C1	C6	C5	121.113	C1	C6	H12	118.618
C1	C7	H13	121.243	C1	C7	H14	121.243
C2	C1	C6	117.223	C2	C1	C7	121.388
C2	C3	C4	120.489	C2	C3	H9	119.738
C3	C2	H8	120.269	C3	C4	C5	119.571
C3	C4	H10	120.214	C4	C3	H9	119.773
C4	C5	C6	120.489	C4	C5	H11	119.773
C5	C1	C7	150.351	C5	C4	H10	120.214
C5	C6	H12	120.269	C6	C5	H11	119.738
H13	C7	H14	117.513

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.118
2	C	-0.155
3	C	-0.140
4	C	-0.133
5	C	-0.140
6	C	-0.155
7	C	-0.355
8	H	0.134
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.134
13	H	0.141
14	H	0.141

<r²>	192.950
(<r²>)^1/2	13.891

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

using model chemistry: PBEPBE/6-31G

States and conformations

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