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	hartrees
Energy at 0K	-270.794299
Energy at 298.15K	-270.801066
HF Energy	-270.794299
Nuclear repulsion energy	257.354578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	3121	17.02
2	A₁	3097	3102	6.94
3	A₁	3082	3087	9.86
4	A₁	3067	3072	4.17
5	A₁	1553	1555	0.59
6	A₁	1460	1462	6.53
7	A₁	1436	1438	0.01
8	A₁	1266	1268	1.75
9	A₁	1150	1152	0.14
10	A₁	1005	1007	1.81
11	A₁	964	965	0.65
12	A₁	807	808	0.32
13	A₁	518	519	0.15
14	A₂	946	947	0.00
15	A₂	810	811	0.00
16	A₂	497	498	0.00
17	A₂	381	381	0.00
18	B₁	966	967	0.00
19	B₁	877	878	3.64
20	B₁	759	760	34.52
21	B₁	697	698	2.67
22	B₁	667	668	31.11
23	B₁	470	470	8.52
24	B₁	194	195	0.68
25	B₂	3170	3175	11.15
26	B₂	3102	3107	46.88
27	B₂	3084	3089	0.63
28	B₂	1522	1525	0.51
29	B₂	1427	1429	4.15
30	B₂	1325	1327	0.55
31	B₂	1292	1294	1.70
32	B₂	1137	1138	0.05
33	B₂	1081	1083	2.18
34	B₂	942	943	1.71
35	B₂	607	608	0.00
36	B₂	351	351	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.006
C2	1.229	0.254
C3	1.222	-1.143
C4	0.000	-1.856
C5	-1.222	-1.143
C6	-1.229	0.254
C7	0.000	2.420
H8	2.183	0.801
H9	2.175	-1.692
H10	0.000	-2.955
H11	-2.175	-1.692
H12	-2.183	0.801
H13	0.941	2.986
H14	-0.941	2.986

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4411	2.4724	2.8620	2.4724	1.4411	1.4139	2.1930	3.4661	3.9610	3.4661	2.1930	2.1922	2.1922
C2	1.4411		1.3968	2.4416	2.8213	2.4583	2.4907	1.1001	2.1641	3.4359	3.9212	3.4561	2.7473	3.4894
C3	2.4724	1.3968		1.4149	2.4443	2.8213	3.7669	2.1688	1.0999	2.1855	3.4412	3.9214	4.1385	4.6614
C4	2.8620	2.4416	1.4149		1.4149	2.4416	4.2759	3.4390	2.1809	1.0990	2.1809	3.4390	4.9324	4.9324
C5	2.4724	2.8213	2.4443	1.4149		1.3968	3.7669	3.9214	3.4412	2.1855	1.0999	2.1688	4.6614	4.1385
C6	1.4411	2.4583	2.8213	2.4416	1.3968		2.4907	3.4561	3.9212	3.4359	2.1641	1.1001	3.4894	2.7473
C7	1.4139	2.4907	3.7669	4.2759	3.7669	2.4907		2.7181	4.6525	5.3749	4.6525	2.7181	1.0983	1.0983
H8	2.1930	1.1001	2.1688	3.4390	3.9214	3.4561	2.7181		2.4939	4.3445	5.0213	4.3668	2.5131	3.8128
H9	3.4661	2.1641	1.0999	2.1809	3.4412	3.9212	4.6525	2.4939		2.5145	4.3497	5.0213	4.8385	5.6215
H10	3.9610	3.4359	2.1855	1.0990	2.1855	3.4359	5.3749	4.3445	2.5145		2.5145	4.3445	6.0149	6.0149
H11	3.4661	3.9212	3.4412	2.1809	1.0999	2.1641	4.6525	5.0213	4.3497	2.5145		2.4939	5.6215	4.8385
H12	2.1930	3.4561	3.9214	3.4390	2.1688	1.1001	2.7181	4.3668	5.0213	4.3445	2.4939		3.8128	2.5131
H13	2.1922	2.7473	4.1385	4.9324	4.6614	3.4894	1.0983	2.5131	4.8385	6.0149	5.6215	3.8128		1.8827
H14	2.1922	3.4894	4.6614	4.9324	4.1385	2.7473	1.0983	3.8128	5.6215	6.0149	4.8385	2.5131	1.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.187	C1	C2	H8	118.686
C1	C6	C5	121.187	C1	C6	H12	118.686
C1	C7	H13	121.009	C1	C7	H14	121.009
C2	C1	C6	117.054	C2	C1	C7	121.473
C2	C3	C4	120.539	C2	C3	H9	119.701
C3	C2	H8	120.127	C3	C4	C5	119.494
C3	C4	H10	120.253	C4	C3	H9	119.760
C4	C5	C6	120.539	C4	C5	H11	119.760
C5	C1	C7	150.375	C5	C4	H10	120.253
C5	C6	H12	120.127	C6	C5	H11	119.701
H13	C7	H14	117.983

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

using model chemistry: BLYP/cc-pVDZ

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	0.001
2	C	0.028
3	C	0.067
4	C	0.048
5	C	0.067
6	C	0.028
7	C	0.063
8	H	-0.066
9	H	-0.052
10	H	-0.052
11	H	-0.052
12	H	-0.066
13	H	-0.007
14	H	-0.007

<r²>	194.118
(<r²>)^1/2	13.933

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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