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	hartrees
Energy at 0K	-270.956078
Energy at 298.15K	-270.962906
HF Energy	-270.956078
Nuclear repulsion energy	259.234220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3089	18.17
2	A₁	3190	3070	6.96
3	A₁	3175	3056	9.75
4	A₁	3162	3044	9.33
5	A₁	1603	1543	0.54
6	A₁	1514	1457	5.77
7	A₁	1502	1446	1.28
8	A₁	1287	1239	1.36
9	A₁	1189	1144	0.16
10	A₁	1036	997	2.35
11	A₁	990	952	0.66
12	A₁	826	795	0.30
13	A₁	522	503	0.31
14	A₂	972	935	0.00
15	A₂	832	801	0.00
16	A₂	491	473	0.00
17	A₂	384	370	0.00
18	B₁	985	948	0.00
19	B₁	897	864	5.32
20	B₁	765	737	78.89
21	B₁	701	674	1.99
22	B₁	677	652	53.03
23	B₁	470	453	16.42
24	B₁	197	190	1.64
25	B₂	3261	3139	11.54
26	B₂	3196	3076	47.97
27	B₂	3177	3058	2.21
28	B₂	1583	1523	0.48
29	B₂	1477	1421	4.26
30	B₂	1363	1312	0.03
31	B₂	1346	1295	1.25
32	B₂	1178	1133	0.01
33	B₂	1117	1075	3.05
34	B₂	972	936	2.26
35	B₂	616	593	0.00
36	B₂	344	331	0.10

Atom	y (Å)	z (Å)
C1	0.000	0.996
C2	1.220	0.253
C3	1.214	-1.136
C4	0.000	-1.843
C5	-1.214	-1.136
C6	-1.220	0.253
C7	0.000	2.407
H8	2.163	0.794
H9	2.156	-1.679
H10	0.000	-2.929
H11	-2.156	-1.679
H12	-2.163	0.794
H13	0.929	2.969
H14	-0.929	2.969

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4288	2.4540	2.8396	2.4540	1.4288	1.4112	2.1729	3.4356	3.9256	3.4356	2.1729	2.1807	2.1807
C2	1.4288		1.3894	2.4257	2.8032	2.4407	2.4760	1.0871	2.1465	3.4084	3.8898	3.4267	2.7316	3.4636
C3	2.4540	1.3894		1.4052	2.4286	2.8032	3.7460	2.1507	1.0866	2.1656	3.4134	3.8903	4.1153	4.6312
C4	2.8396	2.4257	1.4052		1.4052	2.4257	4.2508	3.4109	2.1620	1.0860	2.1620	3.4109	4.9013	4.9013
C5	2.4540	2.8032	2.4286	1.4052		1.3894	3.7460	3.8903	3.4134	2.1656	1.0866	2.1507	4.6312	4.1153
C6	1.4288	2.4407	2.8032	2.4257	1.3894		2.4760	3.4267	3.8898	3.4084	2.1465	1.0871	3.4636	2.7316
C7	1.4112	2.4760	3.7460	4.2508	3.7460	2.4760		2.6990	4.6201	5.3368	4.6201	2.6990	1.0856	1.0856
H8	2.1729	1.0871	2.1507	3.4109	3.8903	3.4267	2.6990		2.4727	4.3060	4.9768	4.3269	2.5013	3.7810
H9	3.4356	2.1465	1.0866	2.1620	3.4134	3.8898	4.6201	2.4727		2.4921	4.3114	4.9768	4.8072	5.5785
H10	3.9256	3.4084	2.1656	1.0860	2.1656	3.4084	5.3368	4.3060	2.4921		2.4921	4.3060	5.9712	5.9712
H11	3.4356	3.8898	3.4134	2.1620	1.0866	2.1465	4.6201	4.9768	4.3114	2.4921		2.4727	5.5785	4.8072
H12	2.1729	3.4267	3.8903	3.4109	2.1507	1.0871	2.6990	4.3269	4.9768	4.3060	2.4727		3.7810	2.5013
H13	2.1807	2.7316	4.1153	4.9013	4.6312	3.4636	1.0856	2.5013	4.8072	5.9712	5.5785	3.7810		1.8580
H14	2.1807	3.4636	4.6312	4.9013	4.1153	2.7316	1.0856	3.7810	5.5785	5.9712	4.8072	2.5013	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.091	C1	C2	H8	118.837
C1	C6	C5	121.091	C1	C6	H12	118.837
C1	C7	H13	121.157	C1	C7	H14	121.157
C2	C1	C6	117.319	C2	C1	C7	121.340
C2	C3	C4	120.461	C2	C3	H9	119.712
C3	C2	H8	120.072	C3	C4	C5	119.578
C3	C4	H10	120.211	C4	C3	H9	119.828
C4	C5	C6	120.461	C4	C5	H11	119.828
C5	C1	C7	150.342	C5	C4	H10	120.211
C5	C6	H12	120.072	C6	C5	H11	119.712
H13	C7	H14	117.686

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

using model chemistry: TPSSh/6-31+G**

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	0.616
2	C	-0.337
3	C	-0.157
4	C	-0.178
5	C	-0.157
6	C	-0.337
7	C	-0.494
8	H	0.146
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.146
13	H	0.151
14	H	0.151

<r²>	191.719
(<r²>)^1/2	13.846

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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