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	hartrees
Energy at 0K	-270.810693
Energy at 298.15K	-270.817545
HF Energy	-270.810693
Nuclear repulsion energy	259.948905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3084	15.96
2	A₁	3205	3066	7.62
3	A₁	3191	3053	8.73
4	A₁	3182	3044	5.59
5	A₁	1627	1557	1.08
6	A₁	1524	1458	6.65
7	A₁	1511	1445	0.10
8	A₁	1300	1244	3.11
9	A₁	1197	1145	0.02
10	A₁	1050	1005	1.64
11	A₁	997	954	0.29
12	A₁	837	801	0.29
13	A₁	530	507	0.36
14	A₂	962	920	0.00
15	A₂	834	798	0.00
16	A₂	496	474	0.00
17	A₂	389	372	0.00
18	B₁	985	942	0.04
19	B₁	896	858	6.51
20	B₁	772	738	62.87
21	B₁	701	671	0.73
22	B₁	683	653	46.33
23	B₁	478	457	11.30
24	B₁	202	193	1.09
25	B₂	3278	3136	9.57
26	B₂	3211	3072	42.65
27	B₂	3193	3055	0.78
28	B₂	1606	1537	0.73
29	B₂	1492	1427	6.12
30	B₂	1374	1315	0.19
31	B₂	1353	1294	1.31
32	B₂	1186	1134	0.03
33	B₂	1127	1079	2.76
34	B₂	980	938	1.37
35	B₂	625	598	0.00
36	B₂	353	338	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.992
C2	1.216	0.252
C3	1.210	-1.133
C4	0.000	-1.837
C5	-1.210	-1.133
C6	-1.216	0.252
C7	0.000	2.399
H8	2.159	0.794
H9	2.152	-1.676
H10	0.000	-2.924
H11	-2.152	-1.676
H12	-2.159	0.794
H13	0.928	2.963
H14	-0.928	2.963

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4236	2.4454	2.8296	2.4454	1.4236	1.4068	2.1677	3.4277	3.9161	3.4277	2.1677	2.1780	2.1780
C2	1.4236		1.3845	2.4171	2.7931	2.4317	2.4677	1.0875	2.1428	3.4004	3.8803	3.4177	2.7264	3.4562
C3	2.4454	1.3845		1.4002	2.4201	2.7931	3.7334	2.1475	1.0872	2.1615	3.4055	3.8807	4.1053	4.6200
C4	2.8296	2.4171	1.4002		1.4002	2.4171	4.2364	3.4033	2.1580	1.0865	2.1580	3.4033	4.8890	4.8890
C5	2.4454	2.7931	2.4201	1.4002		1.3845	3.7334	3.8807	3.4055	2.1615	1.0872	2.1475	4.6200	4.1053
C6	1.4236	2.4317	2.7931	2.4171	1.3845		2.4677	3.4177	3.8803	3.4004	2.1428	1.0875	3.4562	2.7264
C7	1.4068	2.4677	3.7334	4.2364	3.7334	2.4677		2.6900	4.6082	5.3229	4.6082	2.6900	1.0856	1.0856
H8	2.1677	1.0875	2.1475	3.4033	3.8807	3.4177	2.6900		2.4697	4.2990	4.9679	4.3171	2.4938	3.7722
H9	3.4277	2.1428	1.0872	2.1580	3.4055	3.8803	4.6082	2.4697		2.4877	4.3039	4.9679	4.7975	5.5679
H10	3.9161	3.4004	2.1615	1.0865	2.1615	3.4004	5.3229	4.2990	2.4877		2.4877	4.2990	5.9594	5.9594
H11	3.4277	3.8803	3.4055	2.1580	1.0872	2.1428	4.6082	4.9679	4.3039	2.4877		2.4697	5.5679	4.7975
H12	2.1677	3.4177	3.8807	3.4033	2.1475	1.0875	2.6900	4.3171	4.9679	4.2990	2.4697		3.7722	2.4938
H13	2.1780	2.7264	4.1053	4.8890	4.6200	3.4562	1.0856	2.4938	4.7975	5.9594	5.5679	3.7722		1.8556
H14	2.1780	3.4562	4.6200	4.8890	4.1053	2.7264	1.0856	3.7722	5.5679	5.9594	4.7975	2.4938	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.107	C1	C2	H8	118.748
C1	C6	C5	121.107	C1	C6	H12	118.748
C1	C7	H13	121.285	C1	C7	H14	121.285
C2	C1	C6	117.308	C2	C1	C7	121.346
C2	C3	C4	120.450	C2	C3	H9	119.726
C3	C2	H8	120.145	C3	C4	C5	119.580
C3	C4	H10	120.210	C4	C3	H9	119.825
C4	C5	C6	120.450	C4	C5	H11	119.825
C5	C1	C7	150.342	C5	C4	H10	120.210
C5	C6	H12	120.145	C6	C5	H11	119.726
H13	C7	H14	117.429

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

using model chemistry: B3PW91/6-31G*

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	0.194
2	C	-0.208
3	C	-0.160
4	C	-0.167
5	C	-0.160
6	C	-0.208
7	C	-0.441
8	H	0.160
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.160
13	H	0.171
14	H	0.171

<r²>	189.984
(<r²>)^1/2	13.783

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

using model chemistry: B3PW91/6-31G*

States and conformations

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