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	hartrees
Energy at 0K	-266.281761
Energy at 298.15K	-266.288364
HF Energy	-265.882187
Nuclear repulsion energy	256.413327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3450	3450	0.45
2	A₁	3436	3436	1.05
3	A₁	3422	3422	0.34
4	A₁	3370	3370	3.83
5	A₁	1646	1646	0.46
6	A₁	1611	1611	6.47
7	A₁	1594	1594	0.07
8	A₁	1325	1325	0.50
9	A₁	1228	1228	0.00
10	A₁	1091	1091	0.44
11	A₁	1023	1023	0.95
12	A₁	861	861	0.00
13	A₁	548	548	0.29
14	A₂	1081	1081	0.00
15	A₂	912	912	0.00
16	A₂	591	591	0.00
17	A₂	420	420	0.00
18	B₁	1087	1087	0.04
19	B₁	976	976	0.62
20	B₁	812	812	13.64
21	B₁	739	739	3.79
22	B₁	691	691	11.01
23	B₁	501	501	2.50
24	B₁	215	215	0.29
25	B₂	3526	3526	0.30
26	B₂	3442	3442	0.16
27	B₂	3427	3427	0.01
28	B₂	1673	1673	0.96
29	B₂	1572	1572	3.98
30	B₂	1435	1435	0.60
31	B₂	1284	1284	0.00
32	B₂	1185	1185	0.15
33	B₂	1150	1150	0.02
34	B₂	1032	1032	0.00
35	B₂	653	653	0.01
36	B₂	367	367	0.01

Atom	y (Å)	z (Å)
C1	0.000	1.007
C2	1.238	0.251
C3	1.227	-1.144
C4	0.000	-1.856
C5	-1.227	-1.144
C6	-1.238	0.251
C7	0.000	2.429
H8	2.198	0.803
H9	2.183	-1.703
H10	0.000	-2.962
H11	-2.183	-1.703
H12	-2.198	0.803
H13	0.945	3.001
H14	-0.945	3.001

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4510	2.4772	2.8632	2.4772	1.4510	1.4212	2.2071	3.4804	3.9699	3.4804	2.2071	2.2064	2.2064
C2	1.4510		1.3951	2.4435	2.8329	2.4762	2.5051	1.1072	2.1704	3.4435	3.9399	3.4798	2.7662	3.5114
C3	2.4772	1.3951		1.4188	2.4549	2.8329	3.7778	2.1757	1.1071	2.1937	3.4561	3.9400	4.1553	4.6802
C4	2.8632	2.4435	1.4188		1.4188	2.4435	4.2844	3.4496	2.1885	1.1066	2.1885	3.4496	4.9482	4.9482
C5	2.4772	2.8329	2.4549	1.4188		1.3951	3.7778	3.9400	3.4561	2.1937	1.1071	2.1757	4.6802	4.1553
C6	1.4510	2.4762	2.8329	2.4435	1.3951		2.5051	3.4798	3.9399	3.4435	2.1704	1.1072	3.5114	2.7662
C7	1.4212	2.5051	3.7778	4.2844	3.7778	2.5051		2.7334	4.6730	5.3910	4.6730	2.7334	1.1047	1.1047
H8	2.2071	1.1072	2.1757	3.4496	3.9400	3.4798	2.7334		2.5063	4.3600	5.0470	4.3952	2.5302	3.8348
H9	3.4804	2.1704	1.1071	2.1885	3.4561	3.9399	4.6730	2.5063		2.5204	4.3663	5.0470	4.8648	5.6493
H10	3.9699	3.4435	2.1937	1.1066	2.1937	3.4435	5.3910	4.3600	2.5204		2.5204	4.3600	6.0382	6.0382
H11	3.4804	3.9399	3.4561	2.1885	1.1071	2.1704	4.6730	5.0470	4.3663	2.5204		2.5063	5.6493	4.8648
H12	2.2071	3.4798	3.9400	3.4496	2.1757	1.1072	2.7334	4.3952	5.0470	4.3600	2.5063		3.8348	2.5302
H13	2.2064	2.7662	4.1553	4.9482	4.6802	3.5114	1.1047	2.5302	4.8648	6.0382	5.6493	3.8348		1.8892
H14	2.2064	3.5114	4.6802	4.9482	4.1553	2.7662	1.1047	3.8348	5.6493	6.0382	4.8648	2.5302	1.8892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.993	C1	C2	H8	118.639
C1	C6	C5	120.993	C1	C6	H12	118.639
C1	C7	H13	121.233	C1	C7	H14	121.233
C2	C1	C6	117.139	C2	C1	C7	121.431
C2	C3	C4	120.538	C2	C3	H9	119.876
C3	C2	H8	120.368	C3	C4	C5	119.799
C3	C4	H10	120.101	C4	C3	H9	119.585
C4	C5	C6	120.538	C4	C5	H11	119.585
C5	C1	C7	150.297	C5	C4	H10	120.101
C5	C6	H12	120.368	C6	C5	H11	119.876
H13	C7	H14	117.535

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

using model chemistry: CCD/STO-3G

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

using model chemistry: CCD/STO-3G

States and conformations

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