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	hartrees
Energy at 0K	-270.875731
Energy at 298.15K	-270.882733
HF Energy	-270.875731
Nuclear repulsion energy	257.723267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3104	21.23
2	A₁	3202	3078	9.92
3	A₁	3185	3061	7.33
4	A₁	3164	3041	9.73
5	A₁	1603	1541	1.04
6	A₁	1522	1463	12.29
7	A₁	1501	1443	4.88
8	A₁	1300	1250	3.21
9	A₁	1206	1159	0.11
10	A₁	1036	996	3.76
11	A₁	997	959	0.63
12	A₁	827	795	0.61
13	A₁	535	514	0.25
14	A₂	1012	973	0.00
15	A₂	862	828	0.00
16	A₂	512	492	0.00
17	A₂	397	382	0.00
18	B₁	1028	988	0.43
19	B₁	940	904	21.01
20	B₁	841	808	115.51
21	B₁	770	740	5.57
22	B₁	702	675	63.21
23	B₁	491	472	19.80
24	B₁	205	197	1.86
25	B₂	3275	3148	15.50
26	B₂	3211	3087	54.59
27	B₂	3187	3063	0.99
28	B₂	1584	1523	1.77
29	B₂	1474	1417	7.16
30	B₂	1373	1320	0.03
31	B₂	1364	1311	0.46
32	B₂	1199	1153	0.13
33	B₂	1124	1080	6.75
34	B₂	984	946	0.94
35	B₂	629	605	0.01
36	B₂	361	347	0.28

Atom	y (Å)	z (Å)
C1	0.000	1.002
C2	1.229	0.255
C3	1.222	-1.143
C4	0.000	-1.855
C5	-1.222	-1.143
C6	-1.229	0.255
C7	0.000	2.421
H8	2.172	0.798
H9	2.163	-1.689
H10	0.000	-2.942
H11	-2.163	-1.689
H12	-2.172	0.798
H13	0.929	2.986
H14	-0.929	2.986

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4376	2.4688	2.8568	2.4688	1.4376	1.4195	2.1815	3.4525	3.9440	3.4525	2.1815	2.1911	2.1911
C2	1.4376		1.3984	2.4419	2.8219	2.4572	2.4902	1.0885	2.1572	3.4254	3.9097	3.4436	2.7472	3.4804
C3	2.4688	1.3984		1.4146	2.4449	2.8219	3.7682	2.1611	1.0878	2.1751	3.4296	3.9104	4.1396	4.6562
C4	2.8568	2.4419	1.4146		1.4146	2.4419	4.2763	3.4289	2.1698	1.0872	2.1698	3.4289	4.9295	4.9295
C5	2.4688	2.8219	2.4449	1.4146		1.3984	3.7682	3.9104	3.4296	2.1751	1.0878	2.1611	4.6562	4.1396
C6	1.4376	2.4572	2.8219	2.4419	1.3984		2.4902	3.4436	3.9097	3.4254	2.1572	1.0885	3.4804	2.7472
C7	1.4195	2.4902	3.7682	4.2763	3.7682	2.4902		2.7114	4.6448	5.3636	4.6448	2.7114	1.0874	1.0874
H8	2.1815	1.0885	2.1611	3.4289	3.9104	3.4436	2.7114		2.4871	4.3254	4.9982	4.3440	2.5162	3.7953
H9	3.4525	2.1572	1.0878	2.1698	3.4296	3.9097	4.6448	2.4871		2.5003	4.3270	4.9982	4.8351	5.6053
H10	3.9440	3.4254	2.1751	1.0872	2.1751	3.4254	5.3636	4.3254	2.5003		2.5003	4.3254	6.0007	6.0007
H11	3.4525	3.9097	3.4296	2.1698	1.0878	2.1572	4.6448	4.9982	4.3270	2.5003		2.4871	5.6053	4.8351
H12	2.1815	3.4436	3.9104	3.4289	2.1611	1.0885	2.7114	4.3440	4.9982	4.3254	2.4871		3.7953	2.5162
H13	2.1911	2.7472	4.1396	4.9295	4.6562	3.4804	1.0874	2.5162	4.8351	6.0007	5.6053	3.7953		1.8583
H14	2.1911	3.4804	4.6562	4.9295	4.1396	2.7472	1.0874	3.7953	5.6053	6.0007	4.8351	2.5162	1.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.033	C1	C2	H8	118.793
C1	C6	C5	121.033	C1	C6	H12	118.793
C1	C7	H13	121.293	C1	C7	H14	121.293
C2	C1	C6	117.431	C2	C1	C7	121.285
C2	C3	C4	120.466	C2	C3	H9	119.858
C3	C2	H8	120.174	C3	C4	C5	119.571
C3	C4	H10	120.215	C4	C3	H9	119.676
C4	C5	C6	120.466	C4	C5	H11	119.676
C5	C1	C7	150.320	C5	C4	H10	120.215
C5	C6	H12	120.174	C6	C5	H11	119.858
H13	C7	H14	117.413

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

using model chemistry: B3LYP/LANL2DZ

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	0.566
2	C	-0.378
3	C	-0.210
4	C	-0.236
5	C	-0.210
6	C	-0.378
7	C	-0.675
8	H	0.221
9	H	0.218
10	H	0.222
11	H	0.218
12	H	0.221
13	H	0.209
14	H	0.209

<r²>	193.299
(<r²>)^1/2	13.903

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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