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	hartrees
Energy at 0K	-270.907815
Energy at 298.15K	-270.914790
HF Energy	-270.907815
Nuclear repulsion energy	261.268011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3086	11.77
2	A₁	3206	3067	4.12
3	A₁	3192	3053	6.44
4	A₁	3168	3031	7.02
5	A₁	1622	1552	0.82
6	A₁	1515	1450	8.53
7	A₁	1501	1436	1.76
8	A₁	1290	1234	1.72
9	A₁	1194	1142	0.03
10	A₁	1050	1004	2.51
11	A₁	1002	959	0.78
12	A₁	842	805	0.31
13	A₁	537	513	0.26
14	A₂	994	951	0.00
15	A₂	844	808	0.00
16	A₂	495	473	0.00
17	A₂	391	374	0.00
18	B₁	1006	962	0.03
19	B₁	916	876	5.17
20	B₁	783	749	53.03
21	B₁	716	685	3.49
22	B₁	688	658	55.48
23	B₁	483	462	17.39
24	B₁	199	190	1.65
25	B₂	3269	3127	7.14
26	B₂	3212	3073	30.28
27	B₂	3194	3055	1.15
28	B₂	1605	1535	0.63
29	B₂	1489	1425	5.65
30	B₂	1365	1305	0.45
31	B₂	1329	1271	0.43
32	B₂	1176	1125	0.10
33	B₂	1127	1078	3.05
34	B₂	981	939	2.06
35	B₂	629	602	0.00
36	B₂	363	347	0.13

Atom	y (Å)	z (Å)
C1	0.000	0.988
C2	1.210	0.251
C3	1.204	-1.127
C4	0.000	-1.829
C5	-1.204	-1.127
C6	-1.210	0.251
C7	0.000	2.390
H8	2.149	0.790
H9	2.141	-1.669
H10	0.000	-2.910
H11	-2.141	-1.669
H12	-2.149	0.790
H13	0.926	2.947
H14	-0.926	2.947

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4170	2.4336	2.8166	2.4336	1.4170	1.4017	2.1577	3.4116	3.8978	3.4116	2.1577	2.1668	2.1668
C2	1.4170		1.3776	2.4057	2.7794	2.4202	2.4576	1.0826	2.1328	3.3842	3.8614	3.4018	2.7113	3.4399
C3	2.4336	1.3776		1.3934	2.4078	2.7794	3.7170	2.1373	1.0821	2.1513	3.3881	3.8620	4.0834	4.5970
C4	2.8166	2.4057	1.3934		1.3934	2.4057	4.2183	3.3875	2.1467	1.0812	2.1467	3.3875	4.8645	4.8645
C5	2.4336	2.7794	2.4078	1.3934		1.3776	3.7170	3.8620	3.3881	2.1513	1.0821	2.1373	4.5970	4.0834
C6	1.4170	2.4202	2.7794	2.4057	1.3776		2.4576	3.4018	3.8614	3.3842	2.1328	1.0826	3.4399	2.7113
C7	1.4017	2.4576	3.7170	4.2183	3.7170	2.4576		2.6785	4.5881	5.2995	4.5881	2.6785	1.0807	1.0807
H8	2.1577	1.0826	2.1373	3.3875	3.8620	3.4018	2.6785		2.4587	4.2787	4.9440	4.2972	2.4792	3.7555
H9	3.4116	2.1328	1.0821	2.1467	3.3881	3.8614	4.5881	2.4587		2.4746	4.2814	4.9440	4.7726	5.5413
H10	3.8978	3.3842	2.1513	1.0812	2.1513	3.3842	5.2995	4.2787	2.4746		2.4746	4.2787	5.9295	5.9295
H11	3.4116	3.8614	3.3881	2.1467	1.0821	2.1328	4.5881	4.9440	4.2814	2.4746		2.4587	5.5413	4.7726
H12	2.1577	3.4018	3.8620	3.3875	2.1373	1.0826	2.6785	4.2972	4.9440	4.2787	2.4587		3.7555	2.4792
H13	2.1668	2.7113	4.0834	4.8645	4.5970	3.4399	1.0807	2.4792	4.7726	5.9295	5.5413	3.7555		1.8518
H14	2.1668	3.4399	4.5970	4.8645	4.0834	2.7113	1.0807	3.7555	5.5413	5.9295	4.7726	2.4792	1.8518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.097	C1	C2	H8	118.746
C1	C6	C5	121.097	C1	C6	H12	118.746
C1	C7	H13	121.042	C1	C7	H14	121.042
C2	C1	C6	117.290	C2	C1	C7	121.355
C2	C3	C4	120.493	C2	C3	H9	119.770
C3	C2	H8	120.157	C3	C4	C5	119.529
C3	C4	H10	120.235	C4	C3	H9	119.737
C4	C5	C6	120.493	C4	C5	H11	119.737
C5	C1	C7	150.350	C5	C4	H10	120.235
C5	C6	H12	120.157	C6	C5	H11	119.770
H13	C7	H14	117.915

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

using model chemistry: wB97X-D/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	1.427
2	C	-0.922
3	C	-0.423
4	C	-0.424
5	C	-0.423
6	C	-0.922
7	C	-1.191
8	H	0.457
9	H	0.413
10	H	0.526
11	H	0.413
12	H	0.457
13	H	0.306
14	H	0.306

<r²>	188.928
(<r²>)^1/2	13.745

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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