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	hartrees
Energy at 0K	-270.878688
Energy at 298.15K	-270.885643
HF Energy	-270.878688
Nuclear repulsion energy	260.668381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3083	14.03
2	A₁	3203	3064	5.03
3	A₁	3188	3050	6.93
4	A₁	3163	3025	7.92
5	A₁	1625	1554	1.13
6	A₁	1512	1447	9.54
7	A₁	1496	1431	1.43
8	A₁	1289	1233	3.33
9	A₁	1193	1141	0.00
10	A₁	1049	1003	2.41
11	A₁	999	956	0.45
12	A₁	841	804	0.35
13	A₁	537	514	0.34
14	A₂	989	946	0.00
15	A₂	840	804	0.00
16	A₂	498	477	0.00
17	A₂	392	375	0.00
18	B₁	1003	959	0.01
19	B₁	909	869	5.55
20	B₁	777	743	56.99
21	B₁	704	674	2.19
22	B₁	687	657	61.93
23	B₁	482	461	17.21
24	B₁	199	191	1.66
25	B₂	3266	3124	8.39
26	B₂	3209	3070	35.88
27	B₂	3191	3052	1.06
28	B₂	1607	1538	0.85
29	B₂	1487	1422	7.21
30	B₂	1358	1299	0.34
31	B₂	1331	1273	0.65
32	B₂	1178	1127	0.12
33	B₂	1126	1077	3.63
34	B₂	978	936	1.57
35	B₂	630	603	0.00
36	B₂	364	348	0.17

Atom	y (Å)	z (Å)
C1	0.000	0.990
C2	1.213	0.251
C3	1.207	-1.130
C4	0.000	-1.833
C5	-1.207	-1.130
C6	-1.213	0.251
C7	0.000	2.396
H8	2.154	0.792
H9	2.146	-1.673
H10	0.000	-2.917
H11	-2.146	-1.673
H12	-2.154	0.792
H13	0.928	2.955
H14	-0.928	2.955

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4206	2.4399	2.8239	2.4399	1.4206	1.4053	2.1629	3.4204	3.9078	3.4204	2.1629	2.1726	2.1726
C2	1.4206		1.3812	2.4119	2.7864	2.4262	2.4639	1.0853	2.1384	3.3929	3.8712	3.4101	2.7187	3.4488
C3	2.4399	1.3812		1.3969	2.4137	2.7864	3.7266	2.1430	1.0848	2.1567	3.3965	3.8717	4.0944	4.6091
C4	2.8239	2.4119	1.3969		1.3969	2.4119	4.2292	3.3962	2.1520	1.0840	2.1520	3.3962	4.8774	4.8774
C5	2.4399	2.7864	2.4137	1.3969		1.3812	3.7266	3.8717	3.3965	2.1567	1.0848	2.1430	4.6091	4.0944
C6	1.4206	2.4262	2.7864	2.4119	1.3812		2.4639	3.4101	3.8712	3.3929	2.1384	1.0853	3.4488	2.7187
C7	1.4053	2.4639	3.7266	4.2292	3.7266	2.4639		2.6851	4.6000	5.3132	4.6000	2.6851	1.0834	1.0834
H8	2.1629	1.0853	2.1430	3.3962	3.8717	3.4101	2.6851		2.4654	4.2897	4.9564	4.3076	2.4857	3.7648
H9	3.4204	2.1384	1.0848	2.1520	3.3965	3.8712	4.6000	2.4654		2.4807	4.2920	4.9564	4.7854	5.5558
H10	3.9078	3.3929	2.1567	1.0840	2.1567	3.3929	5.3132	4.2897	2.4807		2.4807	4.2897	5.9452	5.9452
H11	3.4204	3.8712	3.3965	2.1520	1.0848	2.1384	4.6000	4.9564	4.2920	2.4807		2.4654	5.5558	4.7854
H12	2.1629	3.4101	3.8717	3.3962	2.1430	1.0853	2.6851	4.3076	4.9564	4.2897	2.4654		3.7648	2.4857
H13	2.1726	2.7187	4.0944	4.8774	4.6091	3.4488	1.0834	2.4857	4.7854	5.9452	5.5558	3.7648		1.8560
H14	2.1726	3.4488	4.6091	4.8774	4.0944	2.7187	1.0834	3.7648	5.5558	5.9452	4.7854	2.4857	1.8560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.098	C1	C2	H8	118.726
C1	C6	C5	121.098	C1	C6	H12	118.726
C1	C7	H13	121.068	C1	C7	H14	121.068
C2	C1	C6	117.284	C2	C1	C7	121.358
C2	C3	C4	120.495	C2	C3	H9	119.774
C3	C2	H8	120.176	C3	C4	C5	119.529
C3	C4	H10	120.236	C4	C3	H9	119.730
C4	C5	C6	120.495	C4	C5	H11	119.730
C5	C1	C7	150.354	C5	C4	H10	120.236
C5	C6	H12	120.176	C6	C5	H11	119.774
H13	C7	H14	117.864

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.085
2	C	-0.087
3	C	-0.107
4	C	-0.111
5	C	-0.107
6	C	-0.087
7	C	-0.200
8	H	0.105
9	H	0.109
10	H	0.111
11	H	0.109
12	H	0.105
13	H	0.123
14	H	0.123

<r²>	189.467
(<r²>)^1/2	13.765

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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