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	hartrees
Energy at 0K	-269.136781
Energy at 298.15K	-269.143857
HF Energy	-269.136781
Nuclear repulsion energy	260.811884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3368	2899	14.87
2	A₁	3347	2881	15.05
3	A₁	3330	2867	7.77
4	A₁	3318	2856	5.44
5	A₁	1786	1537	2.04
6	A₁	1640	1412	16.38
7	A₁	1581	1361	0.07
8	A₁	1331	1145	0.37
9	A₁	1277	1099	0.41
10	A₁	1120	964	1.69
11	A₁	1077	927	0.43
12	A₁	877	754	0.46
13	A₁	569	490	0.61
14	A₂	1086	935	0.00
15	A₂	936	806	0.00
16	A₂	457	394	0.00
17	A₂	342	294	0.00
18	B₁	1104	950	0.06
19	B₁	1012	871	3.10
20	B₁	835	719	50.18
21	B₁	764	657	28.14
22	B₁	548	472	0.33
23	B₁	464	399	43.43
24	B₁	233	201	2.64
25	B₂	3430	2952	7.78
26	B₂	3356	2888	44.92
27	B₂	3335	2871	0.66
28	B₂	1765	1519	0.95
29	B₂	1594	1372	10.31
30	B₂	1450	1248	0.55
31	B₂	1330	1145	0.24
32	B₂	1213	1044	0.00
33	B₂	1176	1012	3.53
34	B₂	1029	886	1.40
35	B₂	676	581	0.03
36	B₂	375	323	0.25

Atom	y (Å)	z (Å)
C1	0.000	0.971
C2	1.201	0.251
C3	1.200	-1.134
C4	0.000	-1.834
C5	-1.200	-1.134
C6	-1.201	0.251
C7	0.000	2.421
H8	2.141	0.787
H9	2.139	-1.671
H10	0.000	-2.916
H11	-2.139	-1.671
H12	-2.141	0.787
H13	0.928	2.973
H14	-0.928	2.973

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4003	2.4230	2.8052	2.4230	1.4003	1.4499	2.1494	3.3997	3.8871	3.3997	2.1494	2.2069	2.2069
C2	1.4003		1.3851	2.4062	2.7714	2.4018	2.4802	1.0826	2.1389	3.3870	3.8537	3.3850	2.7363	3.4559
C3	2.4230	1.3851		1.3889	2.3993	2.7714	3.7521	2.1395	1.0823	2.1481	3.3819	3.8540	4.1167	4.6259
C4	2.8052	2.4062	1.3889		1.3889	2.4062	4.2552	3.3846	2.1455	1.0819	2.1455	3.3846	4.8964	4.8964
C5	2.4230	2.7714	2.3993	1.3889		1.3851	3.7521	3.8540	3.3819	2.1481	1.0823	2.1395	4.6259	4.1167
C6	1.4003	2.4018	2.7714	2.4062	1.3851		2.4802	3.3850	3.8537	3.3870	2.1389	1.0826	3.4559	2.7363
C7	1.4499	2.4802	3.7521	4.2552	3.7521	2.4802		2.6937	4.6176	5.3371	4.6176	2.6937	1.0798	1.0798
H8	2.1494	1.0826	2.1395	3.3846	3.8540	3.3850	2.6937		2.4579	4.2775	4.9363	4.2829	2.5010	3.7684
H9	3.3997	2.1389	1.0823	2.1455	3.3819	3.8537	4.6176	2.4579		2.4752	4.2787	4.9363	4.8001	5.5659
H10	3.8871	3.3870	2.1481	1.0819	2.1481	3.3870	5.3371	4.2775	2.4752		2.4752	4.2775	5.9622	5.9622
H11	3.3997	3.8537	3.3819	2.1455	1.0823	2.1389	4.6176	4.9363	4.2787	2.4752		2.4579	5.5659	4.8001
H12	2.1494	3.3850	3.8540	3.3846	2.1395	1.0826	2.6937	4.2829	4.9363	4.2775	2.4579		3.7684	2.5010
H13	2.2069	2.7363	4.1167	4.8964	4.6259	3.4559	1.0798	2.5010	4.8001	5.9622	5.5659	3.7684		1.8554
H14	2.2069	3.4559	4.6259	4.8964	4.1167	2.7363	1.0798	3.7684	5.5659	5.9622	4.8001	2.5010	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.900	C1	C2	H8	119.373
C1	C6	C5	120.900	C1	C6	H12	119.373
C1	C7	H13	120.778	C1	C7	H14	120.778
C2	C1	C6	118.098	C2	C1	C7	120.951
C2	C3	C4	120.315	C2	C3	H9	119.691
C3	C2	H8	119.727	C3	C4	C5	119.472
C3	C4	H10	120.264	C4	C3	H9	119.993
C4	C5	C6	120.315	C4	C5	H11	119.993
C5	C1	C7	150.324	C5	C4	H10	120.264
C5	C6	H12	119.727	C6	C5	H11	119.691
H13	C7	H14	118.445

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

using model chemistry: ROHF/cc-pVDZ

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	-0.195
2	C	0.004
3	C	-0.005
4	C	-0.029
5	C	-0.005
6	C	0.004
7	C	0.044
8	H	0.012
9	H	0.022
10	H	0.021
11	H	0.022
12	H	0.012
13	H	0.047
14	H	0.047

<r²>	190.148
(<r²>)^1/2	13.789

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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