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	hartrees
Energy at 0K	-269.572180
Energy at 298.15K	-269.579163
HF Energy	-269.068451
Nuclear repulsion energy	257.349768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3119	22.97
2	A₁	3209	3091	6.75
3	A₁	3188	3070	5.87
4	A₁	3167	3050	18.83
5	A₁	1637	1576	1.38
6	A₁	1544	1487	4.22
7	A₁	1528	1471	10.41
8	A₁	1285	1238	3.12
9	A₁	1218	1173	0.28
10	A₁	1060	1021	3.53
11	A₁	992	955	0.21
12	A₁	836	805	0.47
13	A₁	546	526	0.38
14	A₂	995	958	0.00
15	A₂	872	839	0.00
16	A₂	502	484	0.00
17	A₂	411	396	0.00
18	B₁	997	960	0.07
19	B₁	912	879	6.15
20	B₁	789	760	120.90
21	B₁	711	685	30.16
22	B₁	670	645	49.76
23	B₁	495	477	27.89
24	B₁	208	200	2.21
25	B₂	3286	3165	12.56
26	B₂	3220	3102	50.52
27	B₂	3191	3074	2.00
28	B₂	1629	1569	1.57
29	B₂	1507	1452	6.37
30	B₂	1393	1341	0.25
31	B₂	1282	1234	0.01
32	B₂	1187	1143	0.01
33	B₂	1158	1115	7.68
34	B₂	1000	963	1.60
35	B₂	647	623	0.01
36	B₂	367	353	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.999
C2	1.230	0.251
C3	1.223	-1.143
C4	0.000	-1.856
C5	-1.223	-1.143
C6	-1.230	0.251
C7	0.000	2.431
H8	2.178	0.797
H9	2.168	-1.691
H10	0.000	-2.948
H11	-2.168	-1.691
H12	-2.178	0.797
H13	0.934	2.996
H14	-0.934	2.996

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4396	2.4663	2.8550	2.4663	1.4396	1.4316	2.1871	3.4550	3.9470	3.4550	2.1871	2.2048	2.2048
C2	1.4396		1.3938	2.4400	2.8215	2.4602	2.5026	1.0937	2.1568	3.4275	3.9142	3.4514	2.7611	3.4955
C3	2.4663	1.3938		1.4159	2.4462	2.8215	3.7768	2.1620	1.0927	2.1807	3.4354	3.9152	4.1490	4.6672
C4	2.8550	2.4400	1.4159		1.4159	2.4400	4.2866	3.4325	2.1746	1.0920	2.1746	3.4325	4.9413	4.9413
C5	2.4663	2.8215	2.4462	1.4159		1.3938	3.7768	3.9152	3.4354	2.1807	1.0927	2.1620	4.6672	4.1490
C6	1.4396	2.4602	2.8215	2.4400	1.3938		2.5026	3.4514	3.9142	3.4275	2.1568	1.0937	3.4955	2.7611
C7	1.4316	2.5026	3.7768	4.2866	3.7768	2.5026		2.7223	4.6571	5.3786	4.6571	2.7223	1.0918	1.0918
H8	2.1871	1.0937	2.1620	3.4325	3.9152	3.4514	2.7223		2.4880	4.3323	5.0079	4.3556	2.5266	3.8103
H9	3.4550	2.1568	1.0927	2.1746	3.4354	3.9142	4.6571	2.4880		2.5064	4.3366	5.0079	4.8470	5.6208
H10	3.9470	3.4275	2.1807	1.0920	2.1807	3.4275	5.3786	4.3323	2.5064		2.5064	4.3323	6.0172	6.0172
H11	3.4550	3.9142	3.4354	2.1746	1.0927	2.1568	4.6571	5.0079	4.3366	2.5064		2.4880	5.6208	4.8470
H12	2.1871	3.4514	3.9152	3.4325	2.1620	1.0937	2.7223	4.3556	5.0079	4.3323	2.4880		3.8103	2.5266
H13	2.2048	2.7611	4.1490	4.9413	4.6672	3.4955	1.0918	2.5266	4.8470	6.0172	5.6208	3.8103		1.8678
H14	2.2048	3.4955	4.6672	4.9413	4.1490	2.7611	1.0918	3.8103	5.6208	6.0172	4.8470	2.5266	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.007	C1	C2	H8	118.757
C1	C6	C5	121.007	C1	C6	H12	118.757
C1	C7	H13	121.204	C1	C7	H14	121.204
C2	C1	C6	117.408	C2	C1	C7	121.296
C2	C3	C4	120.542	C2	C3	H9	119.825
C3	C2	H8	120.235	C3	C4	C5	119.495
C3	C4	H10	120.253	C4	C3	H9	119.633
C4	C5	C6	120.542	C4	C5	H11	119.633
C5	C1	C7	150.269	C5	C4	H10	120.253
C5	C6	H12	120.235	C6	C5	H11	119.825
H13	C7	H14	117.593

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

using model chemistry: MP2/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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All results from a given calculation for C6H5CH2 (benzyl radical)

using model chemistry: MP2/LANL2DZ

States and conformations

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