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	hartrees
Energy at 0K	-266.191934
Energy at 298.15K	-266.198646
HF Energy	-265.883792
Nuclear repulsion energy	257.586059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3549	3155	1.39
2	A₁	3535	3142	1.42
3	A₁	3522	3131	0.59
4	A₁	3472	3086	4.71
5	A₁	1682	1495	0.41
6	A₁	1649	1466	7.05
7	A₁	1633	1452	1.52
8	A₁	1343	1194	0.54
9	A₁	1258	1118	0.00
10	A₁	1112	989	0.47
11	A₁	1039	924	1.02
12	A₁	875	778	0.00
13	A₁	558	496	0.34
14	A₂	1106	983	0.00
15	A₂	939	835	0.00
16	A₂	582	517	0.00
17	A₂	429	381	0.00
18	B₁	1115	991	0.04
19	B₁	1004	893	0.64
20	B₁	831	739	14.96
21	B₁	762	677	5.60
22	B₁	662	588	11.64
23	B₁	515	457	3.09
24	B₁	224	199	0.36
25	B₂	3642	3237	0.09
26	B₂	3543	3149	1.12
27	B₂	3527	3135	0.01
28	B₂	1708	1518	0.97
29	B₂	1603	1425	5.56
30	B₂	1464	1301	0.77
31	B₂	1322	1176	0.00
32	B₂	1215	1080	0.07
33	B₂	1198	1065	0.09
34	B₂	1056	939	0.00
35	B₂	666	592	0.01
36	B₂	371	330	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.000
C2	1.231	0.250
C3	1.221	-1.141
C4	0.000	-1.849
C5	-1.221	-1.141
C6	-1.231	0.250
C7	0.000	2.423
H8	2.184	0.799
H9	2.171	-1.694
H10	0.000	-2.948
H11	-2.171	-1.694
H12	-2.184	0.799
H13	0.938	2.991
H14	-0.938	2.991

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4407	2.4644	2.8484	2.4644	1.4407	1.4234	2.1929	3.4598	3.9472	3.4598	2.1929	2.2011	2.2011
C2	1.4407		1.3914	2.4334	2.8191	2.4613	2.4969	1.0995	2.1602	3.4267	3.9182	3.4581	2.7562	3.4945
C3	2.4644	1.3914		1.4115	2.4424	2.8191	3.7673	2.1654	1.0992	2.1807	3.4368	3.9186	4.1417	4.6619
C4	2.8484	2.4334	1.4115		1.4115	2.4334	4.2718	3.4319	2.1763	1.0988	2.1763	3.4319	4.9298	4.9298
C5	2.4644	2.8191	2.4424	1.4115		1.3914	3.7673	3.9186	3.4368	2.1807	1.0992	2.1654	4.6619	4.1417
C6	1.4407	2.4613	2.8191	2.4334	1.3914		2.4969	3.4581	3.9182	3.4267	2.1602	1.0995	3.4945	2.7562
C7	1.4234	2.4969	3.7673	4.2718	3.7673	2.4969		2.7214	4.6546	5.3706	4.6546	2.7214	1.0962	1.0962
H8	2.1929	1.0995	2.1654	3.4319	3.9186	3.4581	2.7214		2.4933	4.3364	5.0177	4.3673	2.5217	3.8141
H9	3.4598	2.1602	1.0992	2.1763	3.4368	3.9182	4.6546	2.4933		2.5065	4.3416	5.0177	4.8451	5.6228
H10	3.9472	3.4267	2.1807	1.0988	2.1807	3.4267	5.3706	4.3364	2.5065		2.5065	4.3364	6.0122	6.0122
H11	3.4598	3.9182	3.4368	2.1763	1.0992	2.1602	4.6546	5.0177	4.3416	2.5065		2.4933	5.6228	4.8451
H12	2.1929	3.4581	3.9186	3.4319	2.1654	1.0995	2.7214	4.3673	5.0177	4.3364	2.4933		3.8141	2.5217
H13	2.2011	2.7562	4.1417	4.9298	4.6619	3.4945	1.0962	2.5217	4.8451	6.0122	5.6228	3.8141		1.8750
H14	2.2011	3.4945	4.6619	4.9298	4.1417	2.7562	1.0962	3.8141	5.6228	6.0122	4.8451	2.5217	1.8750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.942	C1	C2	H8	118.751
C1	C6	C5	120.942	C1	C6	H12	118.751
C1	C7	H13	121.213	C1	C7	H14	121.213
C2	C1	C6	117.337	C2	C1	C7	121.332
C2	C3	C4	120.489	C2	C3	H9	119.850
C3	C2	H8	120.307	C3	C4	C5	119.802
C3	C4	H10	120.099	C4	C3	H9	119.662
C4	C5	C6	120.489	C4	C5	H11	119.662
C5	C1	C7	150.295	C5	C4	H10	120.099
C5	C6	H12	120.307	C6	C5	H11	119.850
H13	C7	H14	117.573

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

using model chemistry: MP2=FULL/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: MP2=FULL/STO-3G

States and conformations

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