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	hartrees
Energy at 0K	-270.901230
Energy at 298.15K	-270.908164
HF Energy	-270.901230
Nuclear repulsion energy	260.977397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3078	11.60
2	A₁	3182	3060	4.62
3	A₁	3167	3046	7.06
4	A₁	3154	3033	5.29
5	A₁	1609	1548	1.04
6	A₁	1506	1448	9.24
7	A₁	1487	1430	0.42
8	A₁	1291	1241	2.63
9	A₁	1183	1138	0.04
10	A₁	1042	1002	2.42
11	A₁	999	960	0.51
12	A₁	836	804	0.33
13	A₁	531	510	0.30
14	A₂	982	944	0.00
15	A₂	835	803	0.00
16	A₂	499	480	0.00
17	A₂	389	374	0.00
18	B₁	997	959	0.00
19	B₁	908	873	4.93
20	B₁	780	750	53.51
21	B₁	713	685	2.82
22	B₁	688	662	50.62
23	B₁	477	459	15.36
24	B₁	199	191	1.36
25	B₂	3253	3128	7.02
26	B₂	3188	3065	32.21
27	B₂	3170	3048	0.65
28	B₂	1589	1528	0.82
29	B₂	1479	1422	6.14
30	B₂	1357	1305	0.02
31	B₂	1341	1290	1.15
32	B₂	1172	1127	0.02
33	B₂	1117	1074	3.18
34	B₂	970	932	1.75
35	B₂	624	601	0.00
36	B₂	353	339	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.989
C2	1.211	0.251
C3	1.205	-1.128
C4	0.000	-1.830
C5	-1.205	-1.128
C6	-1.211	0.251
C7	0.000	2.390
H8	2.151	0.790
H9	2.144	-1.669
H10	0.000	-2.912
H11	-2.144	-1.669
H12	-2.151	0.790
H13	0.927	2.948
H14	-0.927	2.948

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4187	2.4359	2.8190	2.4359	1.4187	1.4007	2.1604	3.4150	3.9017	3.4150	2.1604	2.1670	2.1670
C2	1.4187		1.3783	2.4072	2.7818	2.4224	2.4584	1.0840	2.1342	3.3870	3.8653	3.4055	2.7125	3.4419
C3	2.4359	1.3783		1.3948	2.4103	2.7818	3.7183	2.1386	1.0835	2.1536	3.3924	3.8657	4.0853	4.5996
C4	2.8190	2.4072	1.3948		1.3948	2.4072	4.2197	3.3900	2.1498	1.0827	2.1498	3.3900	4.8669	4.8669
C5	2.4359	2.7818	2.4103	1.3948		1.3783	3.7183	3.8657	3.3924	2.1536	1.0835	2.1386	4.5996	4.0853
C6	1.4187	2.4224	2.7818	2.4072	1.3783		2.4584	3.4055	3.8653	3.3870	2.1342	1.0840	3.4419	2.7125
C7	1.4007	2.4584	3.7183	4.2197	3.7183	2.4584		2.6808	4.5903	5.3024	4.5903	2.6808	1.0818	1.0818
H8	2.1604	1.0840	2.1386	3.3900	3.8657	3.4055	2.6808		2.4593	4.2823	4.9493	4.3025	2.4811	3.7589
H9	3.4150	2.1342	1.0835	2.1498	3.3924	3.8653	4.5903	2.4593		2.4783	4.2875	4.9493	4.7749	5.5449
H10	3.9017	3.3870	2.1536	1.0827	2.1536	3.3870	5.3024	4.2823	2.4783		2.4783	4.2823	5.9334	5.9334
H11	3.4150	3.8653	3.3924	2.1498	1.0835	2.1342	4.5903	4.9493	4.2875	2.4783		2.4593	5.5449	4.7749
H12	2.1604	3.4055	3.8657	3.3900	2.1386	1.0840	2.6808	4.3025	4.9493	4.2823	2.4593		3.7589	2.4811
H13	2.1670	2.7125	4.0853	4.8669	4.5996	3.4419	1.0818	2.4811	4.7749	5.9334	5.5449	3.7589		1.8532
H14	2.1670	3.4419	4.5996	4.8669	4.0853	2.7125	1.0818	3.7589	5.5449	5.9334	4.7749	2.4811	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.126	C1	C2	H8	118.762
C1	C6	C5	121.126	C1	C6	H12	118.762
C1	C7	H13	121.065	C1	C7	H14	121.065
C2	C1	C6	117.246	C2	C1	C7	121.377
C2	C3	C4	120.474	C2	C3	H9	119.726
C3	C2	H8	120.111	C3	C4	C5	119.553
C3	C4	H10	120.224	C4	C3	H9	119.799
C4	C5	C6	120.474	C4	C5	H11	119.799
C5	C1	C7	150.347	C5	C4	H10	120.224
C5	C6	H12	120.111	C6	C5	H11	119.726
H13	C7	H14	117.870

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

using model chemistry: B3PW91/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	0.091
2	C	-0.105
3	C	-0.111
4	C	-0.113
5	C	-0.111
6	C	-0.105
7	C	-0.268
8	H	0.098
9	H	0.107
10	H	0.108
11	H	0.107
12	H	0.098
13	H	0.103
14	H	0.103

<r²>	189.146
(<r²>)^1/2	13.753

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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