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	hartrees
Energy at 0K	-270.804541
Energy at 298.15K	-270.811251
HF Energy	-270.804541
Nuclear repulsion energy	257.569297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3108	17.40
2	A₁	3107	3090	7.16
3	A₁	3092	3076	11.41
4	A₁	3083	3067	4.47
5	A₁	1550	1541	0.30
6	A₁	1472	1464	8.31
7	A₁	1456	1448	0.81
8	A₁	1266	1259	0.58
9	A₁	1161	1155	0.42
10	A₁	1004	999	2.54
11	A₁	965	959	1.26
12	A₁	804	800	0.38
13	A₁	518	516	0.14
14	A₂	935	930	0.00
15	A₂	802	797	0.00
16	A₂	491	488	0.00
17	A₂	379	377	0.00
18	B₁	950	945	0.00
19	B₁	866	861	5.19
20	B₁	748	744	67.63
21	B₁	694	690	2.91
22	B₁	658	655	49.22
23	B₁	463	461	16.35
24	B₁	192	191	1.39
25	B₂	3178	3161	12.18
26	B₂	3111	3094	48.49
27	B₂	3094	3078	0.90
28	B₂	1521	1513	0.57
29	B₂	1431	1424	3.35
30	B₂	1324	1317	0.03
31	B₂	1305	1298	1.56
32	B₂	1150	1144	0.03
33	B₂	1087	1082	2.74
34	B₂	947	942	2.29
35	B₂	609	606	0.01
36	B₂	350	348	0.15

Atom	y (Å)	z (Å)
C1	0.000	1.006
C2	1.229	0.254
C3	1.222	-1.143
C4	0.000	-1.855
C5	-1.222	-1.143
C6	-1.229	0.254
C7	0.000	2.420
H8	2.178	0.798
H9	2.170	-1.689
H10	0.000	-2.948
H11	-2.170	-1.689
H12	-2.178	0.798
H13	0.934	2.985
H14	-0.934	2.985

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4407	2.4718	2.8610	2.4718	1.4407	1.4142	2.1878	3.4597	3.9538	3.4597	2.1878	2.1889	2.1889
C2	1.4407		1.3968	2.4412	2.8213	2.4580	2.4903	1.0939	2.1588	3.4298	3.9149	3.4501	2.7472	3.4841
C3	2.4718	1.3968		1.4148	2.4445	2.8213	3.7665	2.1635	1.0936	2.1802	3.4357	3.9152	4.1381	4.6574
C4	2.8610	2.4412	1.4148		1.4148	2.4412	4.2752	3.4329	2.1760	1.0928	2.1760	3.4329	4.9299	4.9299
C5	2.4718	2.8213	2.4445	1.4148		1.3968	3.7665	3.9152	3.4357	2.1802	1.0936	2.1635	4.6574	4.1381
C6	1.4407	2.4580	2.8213	2.4412	1.3968		2.4903	3.4501	3.9149	3.4298	2.1588	1.0939	3.4841	2.7472
C7	1.4142	2.4903	3.7665	4.2752	3.7665	2.4903		2.7153	4.6466	5.3680	4.6466	2.7153	1.0919	1.0919
H8	2.1878	1.0939	2.1635	3.4329	3.9152	3.4501	2.7153		2.4873	4.3334	5.0088	4.3558	2.5160	3.8037
H9	3.4597	2.1588	1.0936	2.1760	3.4357	3.9149	4.6466	2.4873		2.5085	4.3394	5.0088	4.8349	5.6110
H10	3.9538	3.4298	2.1802	1.0928	2.1802	3.4298	5.3680	4.3334	2.5085		2.5085	4.3334	6.0065	6.0065
H11	3.4597	3.9149	3.4357	2.1760	1.0936	2.1588	4.6466	5.0088	4.3394	2.5085		2.4873	5.6110	4.8349
H12	2.1878	3.4501	3.9152	3.4329	2.1635	1.0939	2.7153	4.3558	5.0088	4.3334	2.4873		3.8037	2.5160
H13	2.1889	2.7472	4.1381	4.9299	4.6574	3.4841	1.0919	2.5160	4.8349	6.0065	5.6110	3.8037		1.8682
H14	2.1889	3.4841	4.6574	4.9299	4.1381	2.7472	1.0919	3.8037	5.6110	6.0065	4.8349	2.5160	1.8682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.175	C1	C2	H8	118.711
C1	C6	C5	121.175	C1	C6	H12	118.711
C1	C7	H13	121.186	C1	C7	H14	121.186
C2	C1	C6	117.096	C2	C1	C7	121.452
C2	C3	C4	120.517	C2	C3	H9	119.691
C3	C2	H8	120.114	C3	C4	C5	119.519
C3	C4	H10	120.241	C4	C3	H9	119.792
C4	C5	C6	120.517	C4	C5	H11	119.792
C5	C1	C7	150.365	C5	C4	H10	120.241
C5	C6	H12	120.114	C6	C5	H11	119.691
H13	C7	H14	117.628

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

using model chemistry: BLYP/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	0.547
2	C	-0.290
3	C	-0.103
4	C	-0.107
5	C	-0.103
6	C	-0.290
7	C	-0.448
8	H	0.105
9	H	0.109
10	H	0.108
11	H	0.109
12	H	0.105
13	H	0.130
14	H	0.130

<r²>	194.434
(<r²>)^1/2	13.944

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

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

States and conformations

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