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	hartrees
Energy at 0K	-267.439154
Energy at 298.15K	-267.445390
HF Energy	-267.439154
Nuclear repulsion energy	254.818883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3117	2.07
2	A₁	3353	3102	2.27
3	A₁	3339	3089	0.04
4	A₁	3292	3046	13.42
5	A₁	1626	1504	1.47
6	A₁	1562	1445	1.97
7	A₁	1537	1422	5.36
8	A₁	1302	1205	4.89
9	A₁	1207	1117	0.13
10	A₁	1049	970	0.07
11	A₁	999	924	0.02
12	A₁	832	770	0.02
13	A₁	528	489	0.28
14	A₂	982	908	0.00
15	A₂	839	776	0.00
16	A₂	519	480	0.00
17	A₂	385	356	0.00
18	B₁	992	918	0.03
19	B₁	897	830	1.14
20	B₁	751	695	26.16
21	B₁	686	635	5.26
22	B₁	660	611	18.19
23	B₁	468	433	4.79
24	B₁	200	185	0.61
25	B₂	3456	3198	0.11
26	B₂	3358	3107	2.14
27	B₂	3343	3093	0.14
28	B₂	1610	1490	1.44
29	B₂	1506	1394	10.25
30	B₂	1377	1274	0.93
31	B₂	1328	1228	0.33
32	B₂	1206	1116	0.00
33	B₂	1138	1053	0.03
34	B₂	992	918	0.01
35	B₂	627	580	0.01
36	B₂	351	325	0.21

Atom	y (Å)	z (Å)
C1	0.000	1.014
C2	1.244	0.255
C3	1.235	-1.155
C4	0.000	-1.872
C5	-1.235	-1.155
C6	-1.244	0.255
C7	0.000	2.448
H8	2.204	0.807
H9	2.192	-1.711
H10	0.000	-2.978
H11	-2.192	-1.711
H12	-2.204	0.807
H13	0.945	3.018
H14	-0.945	3.018

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4575	2.4962	2.8860	2.4962	1.4575	1.4333	2.2134	3.4974	3.9920	3.4974	2.2134	2.2152	2.2152
C2	1.4575		1.4104	2.4643	2.8524	2.4886	2.5207	1.1065	2.1829	3.4643	3.9589	3.4917	2.7789	3.5247
C3	2.4962	1.4104		1.4280	2.4702	2.8524	3.8083	2.1877	1.1065	2.2018	3.4715	3.9589	4.1831	4.7080
C4	2.8860	2.4643	1.4280		1.4280	2.4643	4.3193	3.4684	2.1975	1.1060	2.1975	3.4684	4.9802	4.9802
C5	2.4962	2.8524	2.4702	1.4280		1.4104	3.8083	3.9589	3.4715	2.2018	1.1065	2.1877	4.7080	4.1831
C6	1.4575	2.4886	2.8524	2.4643	1.4104		2.5207	3.4917	3.9589	3.4643	2.1829	1.1065	3.5247	2.7789
C7	1.4333	2.5207	3.8083	4.3193	3.8083	2.5207		2.7475	4.7010	5.4253	4.7010	2.7475	1.1035	1.1035
H8	2.2134	1.1065	2.1877	3.4684	3.9589	3.4917	2.7475		2.5180	4.3792	5.0654	4.4073	2.5447	3.8473
H9	3.4974	2.1829	1.1065	2.1975	3.4715	3.9589	4.7010	2.5180		2.5312	4.3832	5.0654	4.8910	5.6747
H10	3.9920	3.4643	2.2018	1.1060	2.2018	3.4643	5.4253	4.3792	2.5312		2.5312	4.3792	6.0697	6.0697
H11	3.4974	3.9589	3.4715	2.1975	1.1065	2.1829	4.7010	5.0654	4.3832	2.5312		2.5180	5.6747	4.8910
H12	2.2134	3.4917	3.9589	3.4684	2.1877	1.1065	2.7475	4.4073	5.0654	4.3792	2.5180		3.8473	2.5447
H13	2.2152	2.7789	4.1831	4.9802	4.7080	3.5247	1.1035	2.5447	4.8910	6.0697	5.6747	3.8473		1.8891
H14	2.2152	3.5247	4.7080	4.9802	4.1831	2.7789	1.1035	3.8473	5.6747	6.0697	4.8910	2.5447	1.8891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.006	C1	C2	H8	118.737
C1	C6	C5	121.006	C1	C6	H12	118.737
C1	C7	H13	121.131	C1	C7	H14	121.131
C2	C1	C6	117.241	C2	C1	C7	121.380
C2	C3	C4	120.502	C2	C3	H9	119.810
C3	C2	H8	120.257	C3	C4	C5	119.743
C3	C4	H10	120.128	C4	C3	H9	119.688
C4	C5	C6	120.502	C4	C5	H11	119.688
C5	C1	C7	150.344	C5	C4	H10	120.128
C5	C6	H12	120.257	C6	C5	H11	119.810
H13	C7	H14	117.737

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

using model chemistry: BLYP/STO-3G

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	-0.013
2	C	-0.073
3	C	-0.080
4	C	-0.075
5	C	-0.080
6	C	-0.073
7	C	-0.132
8	H	0.075
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.075
13	H	0.072
14	H	0.072

<r²>	195.409
(<r²>)^1/2	13.979

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

using model chemistry: BLYP/STO-3G

States and conformations

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