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	hartrees
Energy at 0K	-43.304709
Energy at 298.15K	-43.311729
HF Energy	-42.483798
Nuclear repulsion energy	131.819459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3092	17.34
2	A'	3227	3075	1.75
3	A'	3212	3060	8.23
4	A'	3198	3047	9.83
5	A'	1691	1611	1.07
6	A'	1539	1467	9.89
7	A'	1524	1452	4.04
8	A'	1275	1215	3.71
9	A'	1196	1139	1.15
10	A'	1082	1031	0.03
11	A'	1072	1021	3.92
12	A'	985	939	0.05
13	A'	959	913	5.87
14	A'	852	811	1.85
15	A'	811	773	104.13
16	A'	720	686	21.44
17	A'	598	570	50.00
18	A'	540	514	1.03
19	A'	502	478	21.15
20	A'	217	207	2.02
21	A"	3314	3157	6.98
22	A"	3233	3081	36.36
23	A"	3215	3063	2.10
24	A"	1679	1600	0.70
25	A"	1530	1458	8.57
26	A"	1376	1311	0.46
27	A"	1273	1213	0.12
28	A"	1164	1109	5.44
29	A"	1142	1088	1.15
30	A"	1035	986	3.94
31	A"	1000	953	2.10
32	A"	924	881	0.12
33	A"	641	611	0.00
34	A"	492	469	0.03
35	A"	413	393	0.04
36	A"	361	344	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	0.981	0.000
C2	0.010	0.248	1.213
C3	0.010	-1.127	1.206
C4	0.047	-1.831	0.000
C5	0.010	-1.127	-1.206
C6	0.010	0.248	-1.213
C7	-0.053	2.401	0.000
H8	-0.016	0.791	2.156
H9	0.036	-1.669	2.149
H10	0.046	-2.918	0.000
H11	0.036	-1.669	-2.149
H12	-0.016	0.791	-2.156
H13	-0.069	2.960	0.929
H14	-0.069	2.960	-0.929

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4173	2.4295	2.8132	2.4295	1.4173	1.4201	2.1644	3.4127	3.8997	3.4127	2.1644	2.1864	2.1864
C2	1.4173		1.3758	2.4076	2.7829	2.4254	2.4714	1.0883	2.1341	3.3908	3.8704	3.4121	2.7271	3.4563
C3	2.4295	1.3758		1.3972	2.4128	2.7829	3.7294	2.1403	1.0877	2.1594	3.3992	3.8710	4.0971	4.6121
C4	2.8132	2.4076	1.3972		1.3972	2.4076	4.2333	3.3950	2.1554	1.0867	2.1554	3.3950	4.8815	4.8815
C5	2.4295	2.7829	2.4128	1.3972		1.3758	3.7294	3.8710	3.3992	2.1594	1.0877	2.1403	4.6121	4.0971
C6	1.4173	2.4254	2.7829	2.4076	1.3758		2.4714	3.4121	3.8704	3.3908	2.1341	1.0883	3.4563	2.7271
C7	1.4201	2.4714	3.7294	4.2333	3.7294	2.4714		2.6912	4.6035	5.3198	4.6035	2.6912	1.0846	1.0846
H8	2.1644	1.0883	2.1403	3.3950	3.8710	3.4121	2.6912		2.4602	4.2901	4.9586	4.3119	2.4923	3.7719
H9	3.4127	2.1341	1.0877	2.1554	3.3992	3.8704	4.6035	2.4602		2.4858	4.2986	4.9586	4.7879	5.5601
H10	3.8997	3.3908	2.1594	1.0867	2.1594	3.3908	5.3198	4.2901	2.4858		2.4858	4.2901	5.9517	5.9517
H11	3.4127	3.8704	3.3992	2.1554	1.0877	2.1341	4.6035	4.9586	4.2986	2.4858		2.4602	5.5601	4.7879
H12	2.1644	3.4121	3.8710	3.3950	2.1403	1.0883	2.6912	4.3119	4.9586	4.2901	2.4602		3.7719	2.4923
H13	2.1864	2.7271	4.0971	4.8815	4.6121	3.4563	1.0846	2.4923	4.7879	5.9517	5.5601	3.7719		1.8590
H14	2.1864	3.4563	4.6121	4.8815	4.0971	2.7271	1.0846	3.7719	5.5601	5.9517	4.7879	2.4923	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.865	C1	C2	H8	118.909
C1	C6	C5	120.865	C1	C6	H12	118.909
C1	C7	H13	121.018	C1	C7	H14	121.018
C2	C1	C6	117.658	C2	C1	C7	121.152
C2	C3	C4	120.510	C2	C3	H9	119.608
C3	C2	H8	120.142	C3	C4	C5	119.414
C3	C4	H10	120.248	C4	C3	H9	119.801
C4	C5	C6	120.510	C4	C5	H11	119.801
C5	C1	C7	150.226	C5	C4	H10	120.248
C5	C6	H12	120.142	C6	C5	H11	119.608
H13	C7	H14	117.959

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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