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	hartrees
Energy at 0K	-270.828856
Energy at 298.15K	-270.835646
HF Energy	-270.828856
Nuclear repulsion energy	259.781413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3094	16.62
2	A₁	3123	3075	6.17
3	A₁	3108	3060	11.22
4	A₁	3098	3051	6.14
5	A₁	1566	1542	0.50
6	A₁	1480	1457	8.61
7	A₁	1463	1440	0.02
8	A₁	1277	1257	0.84
9	A₁	1165	1148	0.21
10	A₁	1016	1001	2.34
11	A₁	982	967	1.00
12	A₁	818	806	0.33
13	A₁	525	517	0.15
14	A₂	950	936	0.00
15	A₂	808	795	0.00
16	A₂	488	480	0.00
17	A₂	377	371	0.00
18	B₁	963	948	0.02
19	B₁	876	863	4.03
20	B₁	756	745	50.69
21	B₁	698	687	2.29
22	B₁	665	655	49.32
23	B₁	463	455	15.73
24	B₁	188	185	1.28
25	B₂	3194	3145	10.97
26	B₂	3128	3080	44.42
27	B₂	3110	3063	0.84
28	B₂	1538	1515	0.56
29	B₂	1445	1422	3.98
30	B₂	1335	1315	0.07
31	B₂	1316	1296	1.39
32	B₂	1153	1136	0.03
33	B₂	1095	1078	2.47
34	B₂	953	938	2.23
35	B₂	616	606	0.01
36	B₂	353	348	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.995
C2	1.218	0.252
C3	1.212	-1.132
C4	0.000	-1.838
C5	-1.212	-1.132
C6	-1.218	0.252
C7	0.000	2.399
H8	2.161	0.794
H9	2.153	-1.676
H10	0.000	-2.924
H11	-2.153	-1.676
H12	-2.161	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		1.4273	2.4487	2.8337	2.4487	1.4273	1.4035	2.1700	3.4308	3.9192	3.4308	2.1700	2.1719	2.1719
C2	1.4273		1.3845	2.4196	2.7970	2.4369	2.4685	1.0868	2.1426	3.4016	3.8835	3.4223	2.7217	3.4550
C3	2.4487	1.3845		1.4024	2.4237	2.7970	3.7335	2.1472	1.0865	2.1628	3.4081	3.8838	4.1006	4.6173
C4	2.8337	2.4196	1.4024		1.4024	2.4196	4.2372	3.4053	2.1587	1.0855	2.1587	3.4053	4.8859	4.8859
C5	2.4487	2.7970	2.4237	1.4024		1.3845	3.7335	3.8838	3.4081	2.1628	1.0865	2.1472	4.6173	4.1006
C6	1.4273	2.4369	2.7970	2.4196	1.3845		2.4685	3.4223	3.8835	3.4016	2.1426	1.0868	3.4550	2.7217
C7	1.4035	2.4685	3.7335	4.2372	3.7335	2.4685		2.6916	4.6086	5.3227	4.6086	2.6916	1.0848	1.0848
H8	2.1700	1.0868	2.1472	3.4053	3.8838	3.4223	2.6916		2.4699	4.2999	4.9703	4.3213	2.4903	3.7728
H9	3.4308	2.1426	1.0865	2.1587	3.4081	3.8835	4.6086	2.4699		2.4880	4.3051	4.9703	4.7932	5.5657
H10	3.9192	3.4016	2.1628	1.0855	2.1628	3.4016	5.3227	4.2999	2.4880		2.4880	4.2999	5.9552	5.9552
H11	3.4308	3.8835	3.4081	2.1587	1.0865	2.1426	4.6086	4.9703	4.3051	2.4880		2.4699	5.5657	4.7932
H12	2.1700	3.4223	3.8838	3.4053	2.1472	1.0868	2.6916	4.3213	4.9703	4.2999	2.4699		3.7728	2.4903
H13	2.1719	2.7217	4.1006	4.8859	4.6173	3.4550	1.0848	2.4903	4.7932	5.9552	5.5657	3.7728		1.8587
H14	2.1719	3.4550	4.6173	4.8859	4.1006	2.7217	1.0848	3.7728	5.5657	5.9552	4.7932	2.4903	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.110	C1	C2	H8	118.721
C1	C6	C5	121.110	C1	C6	H12	118.721
C1	C7	H13	121.049	C1	C7	H14	121.049
C2	C1	C6	117.232	C2	C1	C7	121.384
C2	C3	C4	120.494	C2	C3	H9	119.753
C3	C2	H8	120.169	C3	C4	C5	119.561
C3	C4	H10	120.219	C4	C3	H9	119.754
C4	C5	C6	120.494	C4	C5	H11	119.754
C5	C1	C7	150.337	C5	C4	H10	120.219
C5	C6	H12	120.169	C6	C5	H11	119.753
H13	C7	H14	117.901

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

using model chemistry: B97D3/aug-cc-pVTZ

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	1.456
2	C	-0.681
3	C	-0.256
4	C	-0.256
5	C	-0.256
6	C	-0.681
7	C	-1.078
8	H	0.253
9	H	0.278
10	H	0.342
11	H	0.278
12	H	0.253
13	H	0.174
14	H	0.174

<r²>	191.070
(<r²>)^1/2	13.823

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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