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	hartrees
Energy at 0K	-270.821084
Energy at 298.15K	-270.827806
HF Energy	-270.821084
Nuclear repulsion energy	259.568201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3099	16.25
2	A₁	3126	3081	6.78
3	A₁	3111	3066	10.48
4	A₁	3101	3056	6.15
5	A₁	1567	1545	0.69
6	A₁	1480	1459	10.04
7	A₁	1465	1444	0.01
8	A₁	1278	1260	1.29
9	A₁	1171	1154	0.23
10	A₁	1017	1002	2.51
11	A₁	982	968	0.86
12	A₁	819	807	0.42
13	A₁	527	519	0.20
14	A₂	910	897	0.00
15	A₂	797	785	0.00
16	A₂	489	482	0.00
17	A₂	371	366	0.00
18	B₁	932	918	0.00
19	B₁	853	841	5.24
20	B₁	736	725	74.93
21	B₁	685	676	0.13
22	B₁	642	633	38.82
23	B₁	455	448	13.83
24	B₁	187	184	1.34
25	B₂	3198	3152	10.88
26	B₂	3130	3085	45.64
27	B₂	3113	3069	0.52
28	B₂	1539	1517	0.89
29	B₂	1446	1425	4.43
30	B₂	1335	1316	0.07
31	B₂	1316	1298	1.44
32	B₂	1161	1145	0.04
33	B₂	1098	1082	3.15
34	B₂	953	940	1.90
35	B₂	618	609	0.00
36	B₂	356	351	0.16

Atom	y (Å)	z (Å)
C1	0.000	0.996
C2	1.220	0.252
C3	1.213	-1.133
C4	0.000	-1.840
C5	-1.213	-1.133
C6	-1.220	0.252
C7	0.000	2.401
H8	2.163	0.794
H9	2.155	-1.678
H10	0.000	-2.926
H11	-2.155	-1.678
H12	-2.163	0.794
H13	0.930	2.961
H14	-0.930	2.961

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4286	2.4505	2.8357	2.4505	1.4286	1.4046	2.1723	3.4339	3.9226	3.4339	2.1723	2.1739	2.1739
C2	1.4286		1.3855	2.4213	2.7992	2.4392	2.4705	1.0880	2.1444	3.4046	3.8871	3.4257	2.7242	3.4583
C3	2.4505	1.3855		1.4034	2.4254	2.7992	3.7363	2.1492	1.0879	2.1647	3.4110	3.8872	4.1040	4.6212
C4	2.8357	2.4213	1.4034		1.4034	2.4213	4.2403	3.4082	2.1606	1.0869	2.1606	3.4082	4.8898	4.8898
C5	2.4505	2.7992	2.4254	1.4034		1.3855	3.7363	3.8872	3.4110	2.1647	1.0879	2.1492	4.6212	4.1040
C6	1.4286	2.4392	2.7992	2.4213	1.3855		2.4705	3.4257	3.8871	3.4046	2.1444	1.0880	3.4583	2.7242
C7	1.4046	2.4705	3.7363	4.2403	3.7363	2.4705		2.6942	4.6125	5.3271	4.6125	2.6942	1.0860	1.0860
H8	2.1723	1.0880	2.1492	3.4082	3.8872	3.4257	2.6942		2.4721	4.3038	4.9751	4.3258	2.4927	3.7765
H9	3.4339	2.1444	1.0879	2.1606	3.4110	3.8871	4.6125	2.4721		2.4903	4.3091	4.9751	4.7975	5.5707
H10	3.9226	3.4046	2.1647	1.0869	2.1647	3.4046	5.3271	4.3038	2.4903		2.4903	4.3038	5.9605	5.9605
H11	3.4339	3.8871	3.4110	2.1606	1.0879	2.1444	4.6125	4.9751	4.3091	2.4903		2.4721	5.5707	4.7975
H12	2.1723	3.4257	3.8872	3.4082	2.1492	1.0880	2.6942	4.3258	4.9751	4.3038	2.4721		3.7765	2.4927
H13	2.1739	2.7242	4.1040	4.8898	4.6212	3.4583	1.0860	2.4927	4.7975	5.9605	5.5707	3.7765		1.8605
H14	2.1739	3.4583	4.6212	4.8898	4.1040	2.7242	1.0860	3.7765	5.5707	5.9605	4.7975	2.4927	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.096	C1	C2	H8	118.728
C1	C6	C5	121.096	C1	C6	H12	118.728
C1	C7	H13	121.060	C1	C7	H14	121.060
C2	C1	C6	117.235	C2	C1	C7	121.383
C2	C3	C4	120.503	C2	C3	H9	119.741
C3	C2	H8	120.177	C3	C4	C5	119.567
C3	C4	H10	120.217	C4	C3	H9	119.756
C4	C5	C6	120.503	C4	C5	H11	119.756
C5	C1	C7	150.339	C5	C4	H10	120.217
C5	C6	H12	120.177	C6	C5	H11	119.741
H13	C7	H14	117.881

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

using model chemistry: B97D3/TZVP

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	0.183
2	C	-0.139
3	C	-0.075
4	C	-0.091
5	C	-0.075
6	C	-0.139
7	C	-0.303
8	H	0.080
9	H	0.083
10	H	0.088
11	H	0.083
12	H	0.080
13	H	0.113
14	H	0.113

<r²>	191.197
(<r²>)^1/2	13.827

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

using model chemistry: B97D3/TZVP

States and conformations

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