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	hartrees
Energy at 0K	-269.444937
Energy at 298.15K	-269.451727
HF Energy	-269.444937
Nuclear repulsion energy	261.703499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3091	4.54
2	A₁	3107	3073	0.84
3	A₁	3093	3059	4.56
4	A₁	3077	3044	1.09
5	A₁	1600	1583	0.20
6	A₁	1492	1476	14.36
7	A₁	1426	1410	0.34
8	A₁	1291	1277	6.38
9	A₁	1145	1132	0.32
10	A₁	1027	1016	4.01
11	A₁	983	972	0.57
12	A₁	830	821	0.52
13	A₁	520	515	0.17
14	A₂	944	934	0.00
15	A₂	800	791	0.00
16	A₂	509	503	0.00
17	A₂	379	375	0.00
18	B₁	961	951	0.01
19	B₁	874	865	7.51
20	B₁	770	761	51.86
21	B₁	710	703	4.39
22	B₁	664	657	52.97
23	B₁	459	454	16.42
24	B₁	190	188	1.33
25	B₂	3179	3145	3.16
26	B₂	3112	3078	14.77
27	B₂	3094	3061	0.93
28	B₂	1564	1547	0.65
29	B₂	1454	1438	5.65
30	B₂	1388	1373	2.90
31	B₂	1290	1276	0.67
32	B₂	1131	1119	0.00
33	B₂	1085	1073	5.41
34	B₂	937	927	1.91
35	B₂	610	603	0.00
36	B₂	341	337	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.987
C2	1.208	0.251
C3	1.202	-1.122
C4	0.000	-1.821
C5	-1.202	-1.122
C6	-1.208	0.251
C7	0.000	2.373
H8	2.153	0.800
H9	2.147	-1.668
H10	0.000	-2.912
H11	-2.147	-1.668
H12	-2.153	0.800
H13	0.936	2.933
H14	-0.936	2.933

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4146	2.4267	2.8074	2.4267	1.4146	1.3863	2.1613	3.4145	3.8988	3.4145	2.1613	2.1596	2.1596
C2	1.4146		1.3724	2.3982	2.7734	2.4164	2.4419	1.0931	2.1364	3.3859	3.8656	3.4060	2.6958	3.4338
C3	2.4267	1.3724		1.3904	2.4036	2.7734	3.6954	2.1443	1.0922	2.1565	3.3936	3.8664	4.0631	4.5835
C4	2.8074	2.3982	1.3904		1.3904	2.3982	4.1937	3.3920	2.1529	1.0914	2.1529	3.3920	4.8449	4.8449
C5	2.4267	2.7734	2.4036	1.3904		1.3724	3.6954	3.8664	3.3936	2.1565	1.0922	2.1443	4.5835	4.0631
C6	1.4146	2.4164	2.7734	2.3982	1.3724		2.4419	3.4060	3.8656	3.3859	2.1364	1.0931	3.4338	2.6958
C7	1.3863	2.4419	3.6954	4.1937	3.6954	2.4419		2.6665	4.5762	5.2851	4.5762	2.6665	1.0908	1.0908
H8	2.1613	1.0931	2.1443	3.3920	3.8664	3.4060	2.6665		2.4682	4.2915	4.9587	4.3065	2.4556	3.7540
H9	3.4145	2.1364	1.0922	2.1529	3.3936	3.8656	4.5762	2.4682		2.4818	4.2950	4.9587	4.7577	5.5387
H10	3.8988	3.3859	2.1565	1.0914	2.1565	3.3859	5.2851	4.2915	2.4818		2.4818	4.2915	5.9194	5.9194
H11	3.4145	3.8656	3.3936	2.1529	1.0922	2.1364	4.5762	4.9587	4.2950	2.4818		2.4682	5.5387	4.7577
H12	2.1613	3.4060	3.8664	3.3920	2.1443	1.0931	2.6665	4.3065	4.9587	4.2915	2.4682		3.7540	2.4556
H13	2.1596	2.6958	4.0631	4.8449	4.5835	3.4338	1.0908	2.4556	4.7577	5.9194	5.5387	3.7540		1.8722
H14	2.1596	3.4338	4.5835	4.8449	4.0631	2.6958	1.0908	3.7540	5.5387	5.9194	4.7577	2.4556	1.8722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.075	C1	C2	H8	118.491
C1	C6	C5	121.075	C1	C6	H12	118.491
C1	C7	H13	120.884	C1	C7	H14	120.884
C2	C1	C6	117.316	C2	C1	C7	121.342
C2	C3	C4	120.458	C2	C3	H9	119.759
C3	C2	H8	120.434	C3	C4	C5	119.618
C3	C4	H10	120.191	C4	C3	H9	119.783
C4	C5	C6	120.458	C4	C5	H11	119.783
C5	C1	C7	150.313	C5	C4	H10	120.191
C5	C6	H12	120.434	C6	C5	H11	119.759
H13	C7	H14	118.231

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

using model chemistry: LSDA/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	0.128
2	C	-0.093
3	C	-0.121
4	C	-0.112
5	C	-0.121
6	C	-0.093
7	C	-0.322
8	H	0.096
9	H	0.108
10	H	0.110
11	H	0.108
12	H	0.096
13	H	0.109
14	H	0.109

<r²>	188.211
(<r²>)^1/2	13.719

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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