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	hartrees
Energy at 0K	-270.641559
Energy at 298.15K	-270.648306
HF Energy	-270.641559
Nuclear repulsion energy	259.473366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3103	12.71
2	A₁	3106	3084	4.05
3	A₁	3091	3070	8.92
4	A₁	3081	3060	4.30
5	A₁	1563	1552	0.70
6	A₁	1467	1457	9.45
7	A₁	1441	1432	0.10
8	A₁	1271	1263	2.48
9	A₁	1154	1146	0.15
10	A₁	1014	1007	2.56
11	A₁	973	966	0.65
12	A₁	814	809	0.35
13	A₁	517	513	0.20
14	A₂	937	931	0.00
15	A₂	802	796	0.00
16	A₂	492	489	0.00
17	A₂	376	373	0.00
18	B₁	954	947	0.00
19	B₁	869	863	5.13
20	B₁	754	749	48.31
21	B₁	695	690	3.88
22	B₁	664	659	46.47
23	B₁	460	457	13.99
24	B₁	190	189	1.18
25	B₂	3177	3155	8.13
26	B₂	3111	3089	35.06
27	B₂	3093	3072	1.21
28	B₂	1534	1523	0.68
29	B₂	1435	1426	5.28
30	B₂	1338	1329	0.73
31	B₂	1302	1293	1.09
32	B₂	1142	1134	0.02
33	B₂	1086	1079	3.15
34	B₂	941	935	1.85
35	B₂	607	603	0.00
36	B₂	344	341	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.997
C2	1.219	0.252
C3	1.212	-1.134
C4	0.000	-1.840
C5	-1.212	-1.134
C6	-1.219	0.252
C7	0.000	2.401
H8	2.165	0.797
H9	2.157	-1.679
H10	0.000	-2.930
H11	-2.157	-1.679
H12	-2.165	0.797
H13	0.933	2.963
H14	-0.933	2.963

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4283	2.4512	2.8369	2.4512	1.4283	1.4041	2.1741	3.4373	3.9271	3.4373	2.1741	2.1764	2.1764
C2	1.4283		1.3856	2.4212	2.7983	2.4376	2.4705	1.0917	2.1471	3.4077	3.8895	3.4272	2.7260	3.4612
C3	2.4512	1.3856		1.4032	2.4248	2.7983	3.7367	2.1525	1.0912	2.1675	3.4137	3.8900	4.1061	4.6244
C4	2.8369	2.4212	1.4032		1.4032	2.4212	4.2410	3.4117	2.1634	1.0902	2.1634	3.4117	4.8928	4.8928
C5	2.4512	2.7983	2.4248	1.4032		1.3856	3.7367	3.8900	3.4137	2.1675	1.0912	2.1525	4.6244	4.1061
C6	1.4283	2.4376	2.7983	2.4212	1.3856		2.4705	3.4272	3.8895	3.4077	2.1471	1.0917	3.4612	2.7260
C7	1.4041	2.4705	3.7367	4.2410	3.7367	2.4705		2.6945	4.6153	5.3312	4.6153	2.6945	1.0894	1.0894
H8	2.1741	1.0917	2.1525	3.4117	3.8900	3.4272	2.6945		2.4758	4.3102	4.9812	4.3298	2.4920	3.7803
H9	3.4373	2.1471	1.0912	2.1634	3.4137	3.8895	4.6153	2.4758		2.4940	4.3149	4.9812	4.8008	5.5768
H10	3.9271	3.4077	2.1675	1.0902	2.1675	3.4077	5.3312	4.3102	2.4940		2.4940	4.3102	5.9667	5.9667
H11	3.4373	3.8895	3.4137	2.1634	1.0912	2.1471	4.6153	4.9812	4.3149	2.4940		2.4758	5.5768	4.8008
H12	2.1741	3.4272	3.8900	3.4117	2.1525	1.0917	2.6945	4.3298	4.9812	4.3102	2.4758		3.7803	2.4920
H13	2.1764	2.7260	4.1061	4.8928	4.6244	3.4612	1.0894	2.4920	4.8008	5.9667	5.5768	3.7803		1.8663
H14	2.1764	3.4612	4.6244	4.8928	4.1061	2.7260	1.0894	3.7803	5.5768	5.9667	4.8008	2.4920	1.8663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.165	C1	C2	H8	118.642
C1	C6	C5	121.165	C1	C6	H12	118.642
C1	C7	H13	121.061	C1	C7	H14	121.061
C2	C1	C6	117.143	C2	C1	C7	121.428
C2	C3	C4	120.493	C2	C3	H9	119.732
C3	C2	H8	120.193	C3	C4	C5	119.541
C3	C4	H10	120.230	C4	C3	H9	119.775
C4	C5	C6	120.493	C4	C5	H11	119.775
C5	C1	C7	150.355	C5	C4	H10	120.230
C5	C6	H12	120.193	C6	C5	H11	119.732
H13	C7	H14	117.879

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

using model chemistry: PBEPBE/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	0.106
2	C	-0.102
3	C	-0.102
4	C	-0.104
5	C	-0.102
6	C	-0.102
7	C	-0.260
8	H	0.087
9	H	0.099
10	H	0.100
11	H	0.099
12	H	0.087
13	H	0.098
14	H	0.098

<r²>	191.275
(<r²>)^1/2	13.830

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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