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	hartrees
Energy at 0K	-270.873529
Energy at 298.15K	-270.880430
HF Energy	-270.873529
Nuclear repulsion energy	260.425656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3085	12.69
2	A₁	3185	3067	5.37
3	A₁	3170	3053	7.16
4	A₁	3155	3038	6.03
5	A₁	1611	1551	1.04
6	A₁	1504	1448	9.72
7	A₁	1483	1428	0.30
8	A₁	1289	1242	3.42
9	A₁	1183	1139	0.04
10	A₁	1041	1003	2.64
11	A₁	995	958	0.39
12	A₁	834	803	0.35
13	A₁	531	511	0.32
14	A₂	974	938	0.00
15	A₂	831	800	0.00
16	A₂	496	477	0.00
17	A₂	387	373	0.00
18	B₁	990	954	0.00
19	B₁	900	867	4.79
20	B₁	773	744	58.92
21	B₁	703	678	1.50
22	B₁	684	659	57.64
23	B₁	476	459	17.01
24	B₁	198	191	1.56
25	B₂	3256	3136	8.02
26	B₂	3190	3072	35.31
27	B₂	3173	3056	0.58
28	B₂	1589	1530	0.85
29	B₂	1476	1421	6.55
30	B₂	1357	1307	0.16
31	B₂	1338	1289	1.01
32	B₂	1173	1129	0.03
33	B₂	1116	1075	3.82
34	B₂	967	932	1.56
35	B₂	624	601	0.00
36	B₂	354	341	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.214	0.251
C3	1.208	-1.130
C4	0.000	-1.834
C5	-1.208	-1.130
C6	-1.214	0.251
C7	0.000	2.395
H8	2.156	0.792
H9	2.148	-1.672
H10	0.000	-2.918
H11	-2.148	-1.672
H12	-2.156	0.792
H13	0.928	2.954
H14	-0.928	2.954

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4217	2.4411	2.8250	2.4411	1.4217	1.4039	2.1648	3.4219	3.9096	3.4219	2.1648	2.1715	2.1715
C2	1.4217		1.3814	2.4125	2.7879	2.4277	2.4638	1.0857	2.1384	3.3940	3.8732	3.4125	2.7182	3.4490
C3	2.4411	1.3814		1.3977	2.4154	2.7879	3.7265	2.1428	1.0854	2.1578	3.3991	3.8736	4.0941	4.6093
C4	2.8250	2.4125	1.3977		1.3977	2.4125	4.2290	3.3969	2.1539	1.0845	2.1539	3.3969	4.8772	4.8772
C5	2.4411	2.7879	2.4154	1.3977		1.3814	3.7265	3.8736	3.3991	2.1578	1.0854	2.1428	4.6093	4.0941
C6	1.4217	2.4277	2.7879	2.4125	1.3814		2.4638	3.4125	3.8732	3.3940	2.1384	1.0857	3.4490	2.7182
C7	1.4039	2.4638	3.7265	4.2290	3.7265	2.4638		2.6867	4.6000	5.3135	4.6000	2.6867	1.0836	1.0836
H8	2.1648	1.0857	2.1428	3.3969	3.8736	3.4125	2.6867		2.4641	4.2906	4.9589	4.3111	2.4868	3.7666
H9	3.4219	2.1384	1.0854	2.1539	3.3991	3.8732	4.6000	2.4641		2.4830	4.2958	4.9589	4.7849	5.5561
H10	3.9096	3.3940	2.1578	1.0845	2.1578	3.3940	5.3135	4.2906	2.4830		2.4830	4.2906	5.9456	5.9456
H11	3.4219	3.8732	3.3991	2.1539	1.0854	2.1384	4.6000	4.9589	4.2958	2.4830		2.4641	5.5561	4.7849
H12	2.1648	3.4125	3.8736	3.3969	2.1428	1.0857	2.6867	4.3111	4.9589	4.2906	2.4641		3.7666	2.4868
H13	2.1715	2.7182	4.0941	4.8772	4.6093	3.4490	1.0836	2.4868	4.7849	5.9456	5.5561	3.7666		1.8565
H14	2.1715	3.4490	4.6093	4.8772	4.0941	2.7182	1.0836	3.7666	5.5561	5.9456	4.7849	2.4868	1.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.117	C1	C2	H8	118.779
C1	C6	C5	121.117	C1	C6	H12	118.779
C1	C7	H13	121.063	C1	C7	H14	121.063
C2	C1	C6	117.256	C2	C1	C7	121.372
C2	C3	C4	120.478	C2	C3	H9	119.723
C3	C2	H8	120.104	C3	C4	C5	119.554
C3	C4	H10	120.223	C4	C3	H9	119.799
C4	C5	C6	120.478	C4	C5	H11	119.799
C5	C1	C7	150.348	C5	C4	H10	120.223
C5	C6	H12	120.104	C6	C5	H11	119.723
H13	C7	H14	117.873

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

using model chemistry: B3PW91/6-311G**

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	-0.120
2	C	-0.072
3	C	-0.107
4	C	-0.101
5	C	-0.107
6	C	-0.072
7	C	-0.170
8	H	0.098
9	H	0.105
10	H	0.106
11	H	0.105
12	H	0.098
13	H	0.118
14	H	0.118

<r²>	189.765
(<r²>)^1/2	13.776

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

using model chemistry: B3PW91/6-311G**

States and conformations

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