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	hartrees
Energy at 0K	-42.364694
Energy at 298.15K	-42.371805
HF Energy	-42.364694
Nuclear repulsion energy	129.622818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3403	3068	37.56
2	A₁	3374	3042	35.06
3	A₁	3353	3022	4.12
4	A₁	3323	2995	27.49
5	A₁	1654	1491	0.04
6	A₁	1623	1463	6.12
7	A₁	1596	1439	3.91
8	A₁	1357	1223	1.53
9	A₁	1259	1135	0.12
10	A₁	1069	963	1.67
11	A₁	1023	922	0.14
12	A₁	837	755	0.05
13	A₁	548	494	0.19
14	A₂	1025	924	0.00
15	A₂	881	795	0.00
16	A₂	541	488	0.00
17	A₂	391	353	0.00
18	B₁	1035	933	0.15
19	B₁	955	861	16.84
20	B₁	818	737	166.34
21	B₁	771	695	0.21
22	B₁	680	613	42.02
23	B₁	485	437	17.90
24	B₁	209	189	1.68
25	B₂	3423	3086	41.23
26	B₂	3386	3052	96.79
27	B₂	3359	3028	0.90
28	B₂	1637	1476	1.42
29	B₂	1552	1399	4.27
30	B₂	1468	1323	0.00
31	B₂	1453	1310	0.26
32	B₂	1259	1135	0.03
33	B₂	1160	1046	2.49
34	B₂	1030	929	0.81
35	B₂	645	582	0.01
36	B₂	373	336	0.01

Atom	y (Å)	z (Å)
C1	0.000	1.009
C2	1.243	0.262
C3	1.236	-1.155
C4	0.000	-1.872
C5	-1.236	-1.155
C6	-1.243	0.262
C7	0.000	2.439
H8	2.178	0.799
H9	2.169	-1.694
H10	0.000	-2.950
H11	-2.169	-1.694
H12	-2.178	0.799
H13	0.924	2.999
H14	-0.924	2.999

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4502	2.4924	2.8816	2.4924	1.4502	1.4293	2.1878	3.4666	3.9596	3.4666	2.1878	2.1933	2.1933
C2	1.4502		1.4168	2.4697	2.8554	2.4856	2.5065	1.0783	2.1649	3.4443	3.9334	3.4625	2.7552	3.4905
C3	2.4924	1.4168		1.4294	2.4725	2.8554	3.8001	2.1692	1.0781	2.1799	3.4482	3.9337	4.1652	4.6816
C4	2.8816	2.4697	1.4294		1.4294	2.4697	4.3109	3.4468	2.1767	1.0780	2.1767	3.4468	4.9578	4.9578
C5	2.4924	2.8554	2.4725	1.4294		1.4168	3.8001	3.9337	3.4482	2.1799	1.0781	2.1692	4.6816	4.1652
C6	1.4502	2.4856	2.8554	2.4697	1.4168		2.5065	3.4625	3.9334	3.4443	2.1649	1.0783	3.4905	2.7552
C7	1.4293	2.5065	3.8001	4.3109	3.8001	2.5065		2.7257	4.6679	5.3888	4.6679	2.7257	1.0803	1.0803
H8	2.1878	1.0783	2.1692	3.4468	3.9337	3.4625	2.7257		2.4940	4.3362	5.0118	4.3554	2.5316	3.8020
H9	3.4666	2.1649	1.0781	2.1767	3.4482	3.9334	4.6679	2.4940		2.5067	4.3390	5.0118	4.8557	5.6209
H10	3.9596	3.4443	2.1799	1.0780	2.1799	3.4443	5.3888	4.3362	2.5067		2.5067	4.3362	6.0202	6.0202
H11	3.4666	3.9334	3.4482	2.1767	1.0781	2.1649	4.6679	5.0118	4.3390	2.5067		2.4940	5.6209	4.8557
H12	2.1878	3.4625	3.9337	3.4468	2.1692	1.0783	2.7257	4.3554	5.0118	4.3362	2.4940		3.8020	2.5316
H13	2.1933	2.7552	4.1652	4.9578	4.6816	3.4905	1.0803	2.5316	4.8557	6.0202	5.6209	3.8020		1.8475
H14	2.1933	3.4905	4.6816	4.9578	4.1652	2.7552	1.0803	3.8020	5.6209	6.0202	4.8557	2.5316	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.755	C1	C2	H8	119.085
C1	C6	C5	120.755	C1	C6	H12	119.085
C1	C7	H13	121.228	C1	C7	H14	121.228
C2	C1	C6	117.959	C2	C1	C7	121.021
C2	C3	C4	120.394	C2	C3	H9	119.776
C3	C2	H8	120.160	C3	C4	C5	119.743
C3	C4	H10	120.128	C4	C3	H9	119.830
C4	C5	C6	120.394	C4	C5	H11	119.830
C5	C1	C7	150.264	C5	C4	H10	120.128
C5	C6	H12	120.160	C6	C5	H11	119.776
H13	C7	H14	117.544

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

using model chemistry: HF/CEP-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	0.232
2	C	-0.136
3	C	-0.329
4	C	-0.228
5	C	-0.329
6	C	-0.136
7	C	-0.706
8	H	0.268
9	H	0.247
10	H	0.243
11	H	0.247
12	H	0.268
13	H	0.180
14	H	0.180

<r²>	157.561
(<r²>)^1/2	12.552

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

using model chemistry: HF/CEP-31G

States and conformations

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