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	hartrees
Energy at 0K	-270.869057
Energy at 298.15K	-270.875957
HF Energy	-270.869057
Nuclear repulsion energy	260.128832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3084	12.48
2	A₁	3221	3066	4.28
3	A₁	3207	3052	7.19
4	A₁	3192	3038	6.50
5	A₁	1627	1549	0.61
6	A₁	1519	1446	9.30
7	A₁	1501	1429	0.19
8	A₁	1298	1235	2.60
9	A₁	1194	1136	0.07
10	A₁	1050	999	3.05
11	A₁	999	951	0.44
12	A₁	839	798	0.34
13	A₁	532	506	0.34
14	A₂	982	934	0.00
15	A₂	838	797	0.00
16	A₂	493	469	0.00
17	A₂	389	371	0.00
18	B₁	996	948	0.00
19	B₁	907	863	6.07
20	B₁	775	738	80.73
21	B₁	708	674	1.81
22	B₁	684	651	56.14
23	B₁	477	454	17.92
24	B₁	199	190	1.78
25	B₂	3295	3137	7.37
26	B₂	3227	3071	33.37
27	B₂	3209	3054	1.30
28	B₂	1608	1530	0.57
29	B₂	1489	1417	5.32
30	B₂	1376	1310	0.20
31	B₂	1350	1285	0.80
32	B₂	1181	1124	0.01
33	B₂	1125	1071	4.20
34	B₂	978	931	1.88
35	B₂	625	595	0.00
36	B₂	355	338	0.15

Atom	y (Å)	z (Å)
C1	0.000	0.992
C2	1.215	0.252
C3	1.209	-1.132
C4	0.000	-1.836
C5	-1.209	-1.132
C6	-1.215	0.252
C7	0.000	2.399
H8	2.157	0.792
H9	2.150	-1.674
H10	0.000	-2.921
H11	-2.150	-1.674
H12	-2.157	0.792
H13	0.928	2.958
H14	-0.928	2.958

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4223	2.4438	2.8282	2.4438	1.4223	1.4071	2.1658	3.4242	3.9127	3.4242	2.1658	2.1744	2.1744
C2	1.4223		1.3841	2.4162	2.7914	2.4297	2.4667	1.0857	2.1406	3.3977	3.8766	3.4145	2.7211	3.4518
C3	2.4438	1.3841		1.3995	2.4185	2.7914	3.7322	2.1449	1.0852	2.1594	3.4023	3.8772	4.0997	4.6148
C4	2.8282	2.4162	1.3995		1.3995	2.4162	4.2353	3.4003	2.1559	1.0845	2.1559	3.4003	4.8835	4.8835
C5	2.4438	2.7914	2.4185	1.3995		1.3841	3.7322	3.8772	3.4023	2.1594	1.0852	2.1449	4.6148	4.0997
C6	1.4223	2.4297	2.7914	2.4162	1.3841		2.4667	3.4145	3.8766	3.3977	2.1406	1.0857	3.4518	2.7211
C7	1.4071	2.4667	3.7322	4.2353	3.7322	2.4667		2.6892	4.6050	5.3198	4.6050	2.6892	1.0836	1.0836
H8	2.1658	1.0857	2.1449	3.4003	3.8772	3.4145	2.6892		2.4660	4.2942	4.9624	4.3132	2.4898	3.7690
H9	3.4242	2.1406	1.0852	2.1559	3.4023	3.8766	4.6050	2.4660		2.4854	4.2994	4.9624	4.7900	5.5610
H10	3.9127	3.3977	2.1594	1.0845	2.1594	3.3977	5.3198	4.2942	2.4854		2.4854	4.2942	5.9518	5.9518
H11	3.4242	3.8766	3.4023	2.1559	1.0852	2.1406	4.6050	4.9624	4.2994	2.4854		2.4660	5.5610	4.7900
H12	2.1658	3.4145	3.8772	3.4003	2.1449	1.0857	2.6892	4.3132	4.9624	4.2942	2.4660		3.7690	2.4898
H13	2.1744	2.7211	4.0997	4.8835	4.6148	3.4518	1.0836	2.4898	4.7900	5.9518	5.5610	3.7690		1.8563
H14	2.1744	3.4518	4.6148	4.8835	4.0997	2.7211	1.0836	3.7690	5.5610	5.9518	4.7900	2.4898	1.8563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.101	C1	C2	H8	118.821
C1	C6	C5	121.101	C1	C6	H12	118.821
C1	C7	H13	121.069	C1	C7	H14	121.069
C2	C1	C6	117.333	C2	C1	C7	121.333
C2	C3	C4	120.456	C2	C3	H9	119.706
C3	C2	H8	120.078	C3	C4	C5	119.551
C3	C4	H10	120.224	C4	C3	H9	119.838
C4	C5	C6	120.456	C4	C5	H11	119.838
C5	C1	C7	150.342	C5	C4	H10	120.224
C5	C6	H12	120.078	C6	C5	H11	119.706
H13	C7	H14	117.862

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

using model chemistry: mPW1PW91/6-31+G**

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	0.584
2	C	-0.347
3	C	-0.160
4	C	-0.186
5	C	-0.160
6	C	-0.347
7	C	-0.493
8	H	0.156
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.156
13	H	0.159
14	H	0.159

<r²>	190.448
(<r²>)^1/2	13.800

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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