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	hartrees
Energy at 0K	-270.170853
Energy at 298.15K	-270.177771
HF Energy	-269.183551
Nuclear repulsion energy	262.062000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3080	14.53
2	A₁	3233	3062	1.42
3	A₁	3217	3047	8.15
4	A₁	3208	3038	6.13
5	A₁	1718	1627	1.38
6	A₁	1552	1470	12.62
7	A₁	1516	1436	3.34
8	A₁	1286	1218	5.04
9	A₁	1205	1141	1.80
10	A₁	1086	1029	2.51
11	A₁	992	940	0.06
12	A₁	863	817	0.87
13	A₁	547	518	0.65
14	A₂	1002	949	0.00
15	A₂	899	852	0.00
16	A₂	489	464	0.00
17	A₂	410	389	0.00
18	B₁	982	930	1.53
19	B₁	933	884	2.22
20	B₁	776	735	112.14
21	B₁	636	603	38.74
22	B₁	550	521	1.76
23	B₁	490	464	18.51
24	B₁	215	203	2.24
25	B₂	3319	3144	5.28
26	B₂	3239	3067	30.99
27	B₂	3220	3049	1.39
28	B₂	1699	1610	1.03
29	B₂	1545	1463	11.12
30	B₂	1382	1309	0.32
31	B₂	1286	1218	0.16
32	B₂	1172	1110	5.59
33	B₂	1157	1096	1.36
34	B₂	1004	951	1.60
35	B₂	648	614	0.00
36	B₂	364	344	0.24

Atom	y (Å)	z (Å)
C1	0.000	0.977
C2	1.204	0.246
C3	1.198	-1.121
C4	0.000	-1.820
C5	-1.198	-1.121
C6	-1.204	0.246
C7	0.000	2.387
H8	2.147	0.787
H9	2.139	-1.663
H10	0.000	-2.905
H11	-2.139	-1.663
H12	-2.147	0.787
H13	0.927	2.946
H14	-0.927	2.946

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4087	2.4151	2.7967	2.4151	1.4087	1.4108	2.1550	3.3972	3.8816	3.3972	2.1550	2.1769	2.1769
C2	1.4087		1.3662	2.3912	2.7636	2.4085	2.4570	1.0867	2.1250	3.3730	3.8496	3.3943	2.7148	3.4402
C3	2.4151	1.3662		1.3873	2.3960	2.7636	3.7068	2.1303	1.0861	2.1493	3.3808	3.8503	4.0758	4.5884
C4	2.7967	2.3912	1.3873		1.3873	2.3912	4.2075	3.3771	2.1448	1.0849	2.1448	3.3771	4.8557	4.8557
C5	2.4151	2.7636	2.3960	1.3873		1.3662	3.7068	3.8503	3.3808	2.1493	1.0861	2.1303	4.5884	4.0758
C6	1.4087	2.4085	2.7636	2.3912	1.3662		2.4570	3.3943	3.8496	3.3730	2.1250	1.0867	3.4402	2.7148
C7	1.4108	2.4570	3.7068	4.2075	3.7068	2.4570		2.6775	4.5802	5.2924	4.5802	2.6775	1.0823	1.0823
H8	2.1550	1.0867	2.1303	3.3771	3.8503	3.3943	2.6775		2.4497	4.2707	4.9363	4.2932	2.4800	3.7562
H9	3.3972	2.1250	1.0861	2.1448	3.3808	3.8496	4.5802	2.4497		2.4736	4.2780	4.9363	4.7657	5.5356
H10	3.8816	3.3730	2.1493	1.0849	2.1493	3.3730	5.2924	4.2707	2.4736		2.4736	4.2707	5.9243	5.9243
H11	3.3972	3.8496	3.3808	2.1448	1.0861	2.1250	4.5802	4.9363	4.2780	2.4736		2.4497	5.5356	4.7657
H12	2.1550	3.3943	3.8503	3.3771	2.1303	1.0867	2.6775	4.2932	4.9363	4.2707	2.4497		3.7562	2.4800
H13	2.1769	2.7148	4.0758	4.8557	4.5884	3.4402	1.0823	2.4800	4.7657	5.9243	5.5356	3.7562		1.8537
H14	2.1769	3.4402	4.5884	4.8557	4.0758	2.7148	1.0823	3.7562	5.5356	5.9243	4.7657	2.4800	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.991	C1	C2	H8	118.873
C1	C6	C5	120.991	C1	C6	H12	118.873
C1	C7	H13	121.091	C1	C7	H14	121.091
C2	C1	C6	117.492	C2	C1	C7	121.254
C2	C3	C4	120.548	C2	C3	H9	119.687
C3	C2	H8	120.136	C3	C4	C5	119.432
C3	C4	H10	120.284	C4	C3	H9	119.765
C4	C5	C6	120.548	C4	C5	H11	119.765
C5	C1	C7	150.262	C5	C4	H10	120.284
C5	C6	H12	120.136	C6	C5	H11	119.687
H13	C7	H14	117.818

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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