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	hartrees
Energy at 0K	-268.180990
Energy at 298.15K	-268.188106
HF Energy	-267.639866
Nuclear repulsion energy	260.277532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3091	12.41
2	A₁	3213	3067	1.11
3	A₁	3196	3050	6.88
4	A₁	3188	3043	6.57
5	A₁	1648	1573	2.01
6	A₁	1566	1494	1.41
7	A₁	1548	1478	10.54
8	A₁	1303	1244	1.82
9	A₁	1224	1169	1.13
10	A₁	1078	1029	1.34
11	A₁	1005	959	0.01
12	A₁	853	814	0.42
13	A₁	567	541	0.45
14	A₂	1031	984	0.00
15	A₂	895	854	0.00
16	A₂	499	476	0.00
17	A₂	420	400	0.00
18	B₁	1020	973	1.08
19	B₁	941	898	1.70
20	B₁	779	744	103.14
21	B₁	720	687	5.74
22	B₁	664	634	39.21
23	B₁	499	476	17.23
24	B₁	216	206	1.71
25	B₂	3290	3140	6.57
26	B₂	3221	3074	25.08
27	B₂	3197	3051	2.17
28	B₂	1630	1555	2.71
29	B₂	1535	1465	8.93
30	B₂	1426	1361	1.10
31	B₂	1290	1231	0.07
32	B₂	1183	1129	3.35
33	B₂	1170	1117	0.02
34	B₂	1010	964	0.83
35	B₂	674	643	0.00
36	B₂	377	360	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.986
C2	1.216	0.247
C3	1.208	-1.129
C4	0.000	-1.833
C5	-1.208	-1.129
C6	-1.216	0.247
C7	0.000	2.403
H8	2.158	0.790
H9	2.147	-1.674
H10	0.000	-2.918
H11	-2.147	-1.674
H12	-2.158	0.790
H13	0.928	2.965
H14	-0.928	2.965

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4224	2.4355	2.8190	2.4355	1.4224	1.4170	2.1668	3.4185	3.9041	3.4185	2.1668	2.1856	2.1856
C2	1.4224		1.3764	2.4095	2.7870	2.4311	2.4747	1.0875	2.1353	3.3909	3.8731	3.4169	2.7326	3.4610
C3	2.4355	1.3764		1.3981	2.4157	2.7870	3.7327	2.1414	1.0862	2.1587	3.3993	3.8744	4.1034	4.6174
C4	2.8190	2.4095	1.3981		1.3981	2.4095	4.2359	3.3967	2.1534	1.0852	2.1534	3.3967	4.8867	4.8867
C5	2.4355	2.7870	2.4157	1.3981		1.3764	3.7327	3.8744	3.3993	2.1587	1.0862	2.1414	4.6174	4.1034
C6	1.4224	2.4311	2.7870	2.4095	1.3764		2.4747	3.4169	3.8731	3.3909	2.1353	1.0875	3.4610	2.7326
C7	1.4170	2.4747	3.7327	4.2359	3.7327	2.4747		2.6940	4.6077	5.3211	4.6077	2.6940	1.0847	1.0847
H8	2.1668	1.0875	2.1414	3.3967	3.8744	3.4169	2.6940		2.4639	4.2905	4.9606	4.3158	2.4985	3.7751
H9	3.4185	2.1353	1.0862	2.1534	3.3993	3.8731	4.6077	2.4639		2.4820	4.2950	4.9606	4.7963	5.5654
H10	3.9041	3.3909	2.1587	1.0852	2.1587	3.3909	5.3211	4.2905	2.4820		2.4820	4.2905	5.9557	5.9557
H11	3.4185	3.8731	3.3993	2.1534	1.0862	2.1353	4.6077	4.9606	4.2950	2.4820		2.4639	5.5654	4.7963
H12	2.1668	3.4169	3.8744	3.3967	2.1414	1.0875	2.6940	4.3158	4.9606	4.2905	2.4639		3.7751	2.4985
H13	2.1856	2.7326	4.1034	4.8867	4.6174	3.4610	1.0847	2.4985	4.7963	5.9557	5.5654	3.7751		1.8557
H14	2.1856	3.4610	4.6174	4.8867	4.1034	2.7326	1.0847	3.7751	5.5654	5.9557	4.7963	2.4985	1.8557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.963	C1	C2	H8	118.777
C1	C6	C5	120.963	C1	C6	H12	118.777
C1	C7	H13	121.199	C1	C7	H14	121.199
C2	C1	C6	117.433	C2	C1	C7	121.283
C2	C3	C4	120.558	C2	C3	H9	119.786
C3	C2	H8	120.260	C3	C4	C5	119.526
C3	C4	H10	120.237	C4	C3	H9	119.656
C4	C5	C6	120.558	C4	C5	H11	119.656
C5	C1	C7	150.269	C5	C4	H10	120.237
C5	C6	H12	120.260	C6	C5	H11	119.786
H13	C7	H14	117.601

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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