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	hartrees
Energy at 0K	-268.192797
Energy at 298.15K	-268.199919
HF Energy	-267.639865
Nuclear repulsion energy	260.327567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3092	12.32
2	A₁	3214	3069	1.11
3	A₁	3196	3052	6.85
4	A₁	3188	3044	6.50
5	A₁	1649	1575	2.01
6	A₁	1566	1495	1.45
7	A₁	1548	1478	10.56
8	A₁	1304	1245	1.83
9	A₁	1225	1169	1.14
10	A₁	1078	1030	1.34
11	A₁	1005	960	0.01
12	A₁	853	815	0.42
13	A₁	567	541	0.45
14	A₂	1033	986	0.00
15	A₂	896	856	0.00
16	A₂	499	477	0.00
17	A₂	420	401	0.00
18	B₁	1021	975	1.06
19	B₁	942	900	1.77
20	B₁	781	746	102.93
21	B₁	721	688	5.97
22	B₁	666	636	39.09
23	B₁	500	477	17.34
24	B₁	216	206	1.71
25	B₂	3290	3142	6.52
26	B₂	3221	3076	24.94
27	B₂	3197	3053	2.14
28	B₂	1630	1557	2.71
29	B₂	1535	1466	8.98
30	B₂	1427	1362	1.10
31	B₂	1290	1232	0.07
32	B₂	1183	1130	3.38
33	B₂	1170	1117	0.02
34	B₂	1011	965	0.83
35	B₂	674	644	0.00
36	B₂	377	360	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.986
C2	1.215	0.247
C3	1.208	-1.129
C4	0.000	-1.833
C5	-1.208	-1.129
C6	-1.215	0.247
C7	0.000	2.402
H8	2.157	0.790
H9	2.147	-1.673
H10	0.000	-2.918
H11	-2.147	-1.673
H12	-2.157	0.790
H13	0.928	2.964
H14	-0.928	2.964

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4220	2.4350	2.8184	2.4350	1.4220	1.4167	2.1663	3.4179	3.9035	3.4179	2.1663	2.1853	2.1853
C2	1.4220		1.3761	2.4090	2.7864	2.4305	2.4742	1.0874	2.1349	3.3903	3.8724	3.4161	2.7322	3.4604
C3	2.4350	1.3761		1.3978	2.4152	2.7864	3.7320	2.1410	1.0860	2.1584	3.3987	3.8737	4.1026	4.6166
C4	2.8184	2.4090	1.3978		1.3978	2.4090	4.2351	3.3961	2.1531	1.0851	2.1531	3.3961	4.8859	4.8859
C5	2.4350	2.7864	2.4152	1.3978		1.3761	3.7320	3.8737	3.3987	2.1584	1.0860	2.1410	4.6166	4.1026
C6	1.4220	2.4305	2.7864	2.4090	1.3761		2.4742	3.4161	3.8724	3.3903	2.1349	1.0874	3.4604	2.7322
C7	1.4167	2.4742	3.7320	4.2351	3.7320	2.4742		2.6934	4.6069	5.3202	4.6069	2.6934	1.0846	1.0846
H8	2.1663	1.0874	2.1410	3.3961	3.8737	3.4161	2.6934		2.4635	4.2898	4.9597	4.3150	2.4980	3.7744
H9	3.4179	2.1349	1.0860	2.1531	3.3987	3.8724	4.6069	2.4635		2.4816	4.2943	4.9597	4.7954	5.5645
H10	3.9035	3.3903	2.1584	1.0851	2.1584	3.3903	5.3202	4.2898	2.4816		2.4816	4.2898	5.9548	5.9548
H11	3.4179	3.8724	3.3987	2.1531	1.0860	2.1349	4.6069	4.9597	4.2943	2.4816		2.4635	5.5645	4.7954
H12	2.1663	3.4161	3.8737	3.3961	2.1410	1.0874	2.6934	4.3150	4.9597	4.2898	2.4635		3.7744	2.4980
H13	2.1853	2.7322	4.1026	4.8859	4.6166	3.4604	1.0846	2.4980	4.7954	5.9548	5.5645	3.7744		1.8554
H14	2.1853	3.4604	4.6166	4.8859	4.1026	2.7322	1.0846	3.7744	5.5645	5.9548	4.7954	2.4980	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.967	C1	C2	H8	118.773
C1	C6	C5	120.967	C1	C6	H12	118.773
C1	C7	H13	121.201	C1	C7	H14	121.201
C2	C1	C6	117.431	C2	C1	C7	121.285
C2	C3	C4	120.556	C2	C3	H9	119.786
C3	C2	H8	120.260	C3	C4	C5	119.524
C3	C4	H10	120.238	C4	C3	H9	119.658
C4	C5	C6	120.556	C4	C5	H11	119.658
C5	C1	C7	150.269	C5	C4	H10	120.238
C5	C6	H12	120.260	C6	C5	H11	119.786
H13	C7	H14	117.599

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

using model chemistry: MP2=FULL/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=FULL/3-21G

States and conformations

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