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	hartrees
Energy at 0K	-43.638962
Energy at 298.15K	-43.645912
HF Energy	-43.638962
Nuclear repulsion energy	129.214372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3109	24.62
2	A₁	3182	3081	19.27
3	A₁	3156	3057	5.66
4	A₁	3150	3050	13.29
5	A₁	1596	1545	0.78
6	A₁	1511	1463	9.03
7	A₁	1493	1446	4.07
8	A₁	1289	1248	3.28
9	A₁	1194	1156	0.13
10	A₁	1028	995	3.31
11	A₁	983	952	0.28
12	A₁	816	790	0.46
13	A₁	521	505	0.32
14	A₂	1022	990	0.00
15	A₂	880	852	0.00
16	A₂	507	491	0.00
17	A₂	392	380	0.00
18	B₁	1032	999	1.32
19	B₁	961	930	31.33
20	B₁	832	806	169.45
21	B₁	769	744	3.42
22	B₁	689	667	53.68
23	B₁	481	466	20.33
24	B₁	208	201	1.80
25	B₂	3252	3149	24.77
26	B₂	3192	3091	61.95
27	B₂	3164	3064	0.01
28	B₂	1577	1528	1.09
29	B₂	1466	1419	6.89
30	B₂	1373	1330	0.39
31	B₂	1353	1310	0.36
32	B₂	1181	1144	0.03
33	B₂	1114	1079	5.74
34	B₂	972	942	1.18
35	B₂	615	595	0.02
36	B₂	345	334	0.10

Atom	y (Å)	z (Å)
C1	0.000	1.009
C2	1.244	0.259
C3	1.236	-1.155
C4	0.000	-1.874
C5	-1.236	-1.155
C6	-1.244	0.259
C7	0.000	2.445
H8	2.190	0.806
H9	2.183	-1.703
H10	0.000	-2.967
H11	-2.183	-1.703
H12	-2.190	0.806
H13	0.935	3.013
H14	-0.935	3.013

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4524	2.4926	2.8829	2.4926	1.4524	1.4361	2.1997	3.4812	3.9759	3.4812	2.1997	2.2114	2.2114
C2	1.4524		1.4141	2.4686	2.8548	2.4872	2.5153	1.0933	2.1748	3.4570	3.9481	3.4771	2.7713	3.5119
C3	2.4926	1.4141		1.4299	2.4727	2.8548	3.8068	2.1807	1.0934	2.1932	3.4628	3.9481	4.1790	4.7000
C4	2.8829	2.4686	1.4299		1.4299	2.4686	4.3189	3.4607	2.1895	1.0931	2.1895	3.4607	4.9753	4.9753
C5	2.4926	2.8548	2.4727	1.4299		1.4141	3.8068	3.9481	3.4628	2.1932	1.0934	2.1807	4.7000	4.1790
C6	1.4524	2.4872	2.8548	2.4686	1.4141		2.5153	3.4771	3.9481	3.4570	2.1748	1.0933	3.5119	2.7713
C7	1.4361	2.5153	3.8068	4.3189	3.8068	2.5153		2.7359	4.6872	5.4120	4.6872	2.7359	1.0943	1.0943
H8	2.1997	1.0933	2.1807	3.4607	3.9481	3.4771	2.7359		2.5084	4.3622	5.0415	4.3805	2.5389	3.8265
H9	3.4812	2.1748	1.0934	2.1895	3.4628	3.9481	4.6872	2.5084		2.5225	4.3657	5.0415	4.8778	5.6534
H10	3.9759	3.4570	2.1932	1.0931	2.1932	3.4570	5.4120	4.3622	2.5225		2.5225	4.3622	6.0524	6.0524
H11	3.4812	3.9481	3.4628	2.1895	1.0934	2.1748	4.6872	5.0415	4.3657	2.5225		2.5084	5.6534	4.8778
H12	2.1997	3.4771	3.9481	3.4607	2.1807	1.0933	2.7359	4.3805	5.0415	4.3622	2.5084		3.8265	2.5389
H13	2.2114	2.7713	4.1790	4.9753	4.7000	3.5119	1.0943	2.5389	4.8778	6.0524	5.6534	3.8265		1.8710
H14	2.2114	3.5119	4.7000	4.9753	4.1790	2.7713	1.0943	3.8265	5.6534	6.0524	4.8778	2.5389	1.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.814	C1	C2	H8	118.876
C1	C6	C5	120.814	C1	C6	H12	118.876
C1	C7	H13	121.251	C1	C7	H14	121.251
C2	C1	C6	117.787	C2	C1	C7	121.107
C2	C3	C4	120.453	C2	C3	H9	119.751
C3	C2	H8	120.310	C3	C4	C5	119.679
C3	C4	H10	120.161	C4	C3	H9	119.796
C4	C5	C6	120.453	C4	C5	H11	119.796
C5	C1	C7	150.264	C5	C4	H10	120.161
C5	C6	H12	120.310	C6	C5	H11	119.751
H13	C7	H14	117.498

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	0.397
2	C	-0.195
3	C	-0.368
4	C	-0.252
5	C	-0.368
6	C	-0.195
7	C	-0.869
8	H	0.303
9	H	0.274
10	H	0.270
11	H	0.274
12	H	0.303
13	H	0.213
14	H	0.213

<r²>	157.736
(<r²>)^1/2	12.559

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)