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	hartrees
Energy at 0K	-270.696749
Energy at 298.15K	-270.703703
HF Energy	-270.696749
Nuclear repulsion energy	261.194015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3089	11.35
2	A₁	3195	3071	3.79
3	A₁	3180	3056	6.98
4	A₁	3165	3042	5.14
5	A₁	1618	1555	1.04
6	A₁	1512	1453	9.49
7	A₁	1488	1431	0.53
8	A₁	1296	1245	3.01
9	A₁	1185	1139	0.03
10	A₁	1047	1006	2.37
11	A₁	1003	964	0.44
12	A₁	840	807	0.31
13	A₁	532	512	0.32
14	A₂	984	946	0.00
15	A₂	839	806	0.00
16	A₂	501	481	0.00
17	A₂	391	375	0.00
18	B₁	1000	961	0.00
19	B₁	911	875	5.07
20	B₁	782	752	52.89
21	B₁	713	685	2.28
22	B₁	691	664	52.27
23	B₁	479	460	15.56
24	B₁	200	193	1.42
25	B₂	3266	3139	6.59
26	B₂	3201	3076	30.42
27	B₂	3183	3059	0.95
28	B₂	1598	1536	0.80
29	B₂	1485	1427	6.56
30	B₂	1363	1310	0.11
31	B₂	1346	1293	1.05
32	B₂	1173	1127	0.02
33	B₂	1120	1077	3.30
34	B₂	972	935	1.72
35	B₂	626	602	0.00
36	B₂	354	340	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.985
C2	1.211	0.251
C3	1.204	-1.126
C4	0.000	-1.825
C5	-1.204	-1.126
C6	-1.211	0.251
C7	0.000	2.385
H8	2.149	0.792
H9	2.141	-1.669
H10	0.000	-2.908
H11	-2.141	-1.669
H12	-2.149	0.792
H13	0.924	2.948
H14	-0.924	2.948

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4158	2.4306	2.8105	2.4306	1.4158	1.3996	2.1574	3.4104	3.8928	3.4104	2.1574	2.1690	2.1690
C2	1.4158		1.3771	2.4033	2.7796	2.4210	2.4534	1.0828	2.1339	3.3825	3.8626	3.4025	2.7117	3.4392
C3	2.4306	1.3771		1.3923	2.4080	2.7796	3.7118	2.1378	1.0829	2.1501	3.3887	3.8625	4.0833	4.5961
C4	2.8105	2.4033	1.3923		1.3923	2.4033	4.2102	3.3860	2.1465	1.0823	2.1465	3.3860	4.8614	4.8614
C5	2.4306	2.7796	2.4080	1.3923		1.3771	3.7118	3.8625	3.3887	2.1501	1.0829	2.1378	4.5961	4.0833
C6	1.4158	2.4210	2.7796	2.4033	1.3771		2.4534	3.4025	3.8626	3.3825	2.1339	1.0828	3.4392	2.7117
C7	1.3996	2.4534	3.7118	4.2102	3.7118	2.4534		2.6750	4.5848	5.2924	4.5848	2.6750	1.0820	1.0820
H8	2.1574	1.0828	2.1378	3.3860	3.8625	3.4025	2.6750		2.4610	4.2779	4.9454	4.2975	2.4794	3.7538
H9	3.4104	2.1339	1.0829	2.1465	3.3887	3.8626	4.5848	2.4610		2.4731	4.2817	4.9454	4.7746	5.5417
H10	3.8928	3.3825	2.1501	1.0823	2.1501	3.3825	5.2924	4.2779	2.4731		2.4731	4.2779	5.9276	5.9276
H11	3.4104	3.8626	3.3887	2.1465	1.0829	2.1339	4.5848	4.9454	4.2817	2.4731		2.4610	5.5417	4.7746
H12	2.1574	3.4025	3.8625	3.3860	2.1378	1.0828	2.6750	4.2975	4.9454	4.2779	2.4610		3.7538	2.4794
H13	2.1690	2.7117	4.0833	4.8614	4.5961	3.4392	1.0820	2.4794	4.7746	5.9276	5.5417	3.7538		1.8483
H14	2.1690	3.4392	4.5961	4.8614	4.0833	2.7117	1.0820	3.7538	5.5417	5.9276	4.7746	2.4794	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.972	C1	C2	H8	118.804
C1	C6	C5	120.972	C1	C6	H12	118.804
C1	C7	H13	121.333	C1	C7	H14	121.333
C2	C1	C6	117.515	C2	C1	C7	121.242
C2	C3	C4	120.412	C2	C3	H9	119.841
C3	C2	H8	120.223	C3	C4	C5	119.717
C3	C4	H10	120.141	C4	C3	H9	119.748
C4	C5	C6	120.412	C4	C5	H11	119.748
C5	C1	C7	150.307	C5	C4	H10	120.141
C5	C6	H12	120.223	C6	C5	H11	119.841
H13	C7	H14	117.335

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

using model chemistry: HSEh1PBE/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	0.099
2	C	-0.114
3	C	-0.118
4	C	-0.121
5	C	-0.118
6	C	-0.114
7	C	-0.277
8	H	0.102
9	H	0.114
10	H	0.116
11	H	0.114
12	H	0.102
13	H	0.107
14	H	0.107

<r²>	188.917
(<r²>)^1/2	13.745

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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