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	hartrees
Energy at 0K	-270.584037
Energy at 298.15K	-270.590911
HF Energy	-270.584037
Nuclear repulsion energy	260.229935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3078	14.32
2	A₁	3220	3060	5.13
3	A₁	3206	3047	8.79
4	A₁	3198	3039	4.28
5	A₁	1639	1557	1.03
6	A₁	1530	1454	7.25
7	A₁	1512	1437	0.00
8	A₁	1306	1241	3.54
9	A₁	1200	1140	0.01
10	A₁	1056	1004	1.71
11	A₁	1001	952	0.23
12	A₁	842	800	0.28
13	A₁	532	505	0.39
14	A₂	968	920	0.00
15	A₂	839	797	0.00
16	A₂	498	473	0.00
17	A₂	391	371	0.00
18	B₁	991	942	0.03
19	B₁	901	857	6.43
20	B₁	774	736	63.25
21	B₁	701	666	0.00
22	B₁	685	651	48.61
23	B₁	479	455	11.81
24	B₁	203	193	1.19
25	B₂	3297	3133	8.03
26	B₂	3226	3066	36.50
27	B₂	3208	3049	1.21
28	B₂	1619	1538	0.70
29	B₂	1499	1424	6.57
30	B₂	1383	1314	0.29
31	B₂	1357	1289	1.11
32	B₂	1187	1128	0.02
33	B₂	1132	1075	2.99
34	B₂	983	935	1.35
35	B₂	626	595	0.00
36	B₂	354	336	0.11

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.214	0.252
C3	1.209	-1.131
C4	0.000	-1.835
C5	-1.209	-1.131
C6	-1.214	0.252
C7	0.000	2.397
H8	2.157	0.794
H9	2.151	-1.674
H10	0.000	-2.921
H11	-2.151	-1.674
H12	-2.157	0.794
H13	0.929	2.958
H14	-0.929	2.958

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4214	2.4422	2.8260	2.4422	1.4214	1.4057	2.1655	3.4242	3.9123	3.4242	2.1655	2.1753	2.1753
C2	1.4214		1.3831	2.4144	2.7897	2.4283	2.4647	1.0875	2.1412	3.3975	3.8767	3.4141	2.7212	3.4519
C3	2.4422	1.3831		1.3986	2.4172	2.7897	3.7292	2.1463	1.0870	2.1599	3.4027	3.8772	4.0988	4.6141
C4	2.8260	2.4144	1.3986		1.3986	2.4144	4.2318	3.4008	2.1566	1.0863	2.1566	3.4008	4.8822	4.8822
C5	2.4422	2.7897	2.4172	1.3986		1.3831	3.7292	3.8772	3.4027	2.1599	1.0870	2.1463	4.6141	4.0988
C6	1.4214	2.4283	2.7897	2.4144	1.3831		2.4647	3.4141	3.8767	3.3975	2.1412	1.0875	3.4519	2.7212
C7	1.4057	2.4647	3.7292	4.2318	3.7292	2.4647		2.6867	4.6036	5.3180	4.6036	2.6867	1.0852	1.0852
H8	2.1655	1.0875	2.1463	3.4008	3.8772	3.4141	2.6867		2.4681	4.2962	4.9642	4.3132	2.4877	3.7683
H9	3.4242	2.1412	1.0870	2.1566	3.4027	3.8767	4.6036	2.4681		2.4862	4.3011	4.9642	4.7902	5.5619
H10	3.9123	3.3975	2.1599	1.0863	2.1599	3.3975	5.3180	4.2962	2.4862		2.4862	4.2962	5.9522	5.9522
H11	3.4242	3.8767	3.4027	2.1566	1.0870	2.1412	4.6036	4.9642	4.3011	2.4862		2.4681	5.5619	4.7902
H12	2.1655	3.4141	3.8772	3.4008	2.1463	1.0875	2.6867	4.3132	4.9642	4.2962	2.4681		3.7683	2.4877
H13	2.1753	2.7212	4.0988	4.8822	4.6141	3.4519	1.0852	2.4877	4.7902	5.9522	5.5619	3.7683		1.8574
H14	2.1753	3.4519	4.6141	4.8822	4.0988	2.7212	1.0852	3.7683	5.5619	5.9522	4.7902	2.4877	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.102	C1	C2	H8	118.739
C1	C6	C5	121.102	C1	C6	H12	118.739
C1	C7	H13	121.150	C1	C7	H14	121.150
C2	C1	C6	117.338	C2	C1	C7	121.331
C2	C3	C4	120.445	C2	C3	H9	119.711
C3	C2	H8	120.159	C3	C4	C5	119.569
C3	C4	H10	120.215	C4	C3	H9	119.845
C4	C5	C6	120.445	C4	C5	H11	119.845
C5	C1	C7	150.338	C5	C4	H10	120.215
C5	C6	H12	120.159	C6	C5	H11	119.711
H13	C7	H14	117.700

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

using model chemistry: PBE1PBE/6-31G*

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	0.173
2	C	-0.209
3	C	-0.167
4	C	-0.174
5	C	-0.167
6	C	-0.209
7	C	-0.440
8	H	0.166
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.166
13	H	0.175
14	H	0.175

<r²>	189.645
(<r²>)^1/2	13.771

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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