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	hartrees
Energy at 0K	-270.829544
Energy at 298.15K	-270.836444
HF Energy	-270.829544
Nuclear repulsion energy	259.507426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3103	11.56
2	A₁	3197	3085	4.64
3	A₁	3181	3070	6.43
4	A₁	3161	3050	4.72
5	A₁	1619	1563	0.83
6	A₁	1502	1450	7.51
7	A₁	1470	1418	0.24
8	A₁	1290	1245	3.53
9	A₁	1177	1136	0.04
10	A₁	1043	1006	2.62
11	A₁	992	957	0.27
12	A₁	835	806	0.34
13	A₁	529	510	0.31
14	A₂	978	944	0.00
15	A₂	834	805	0.00
16	A₂	495	478	0.00
17	A₂	388	374	0.00
18	B₁	994	960	0.00
19	B₁	904	873	3.83
20	B₁	774	747	42.69
21	B₁	702	677	0.70
22	B₁	685	661	44.91
23	B₁	479	462	12.41
24	B₁	200	193	1.13
25	B₂	3272	3157	6.33
26	B₂	3202	3090	31.89
27	B₂	3184	3073	0.67
28	B₂	1596	1540	0.52
29	B₂	1474	1422	5.86
30	B₂	1374	1326	0.65
31	B₂	1326	1279	0.89
32	B₂	1164	1123	0.02
33	B₂	1112	1073	3.78
34	B₂	964	930	1.60
35	B₂	620	599	0.00
36	B₂	353	341	0.14

Atom	y (Å)	z (Å)
C1	0.000	0.995
C2	1.217	0.252
C3	1.211	-1.134
C4	0.000	-1.840
C5	-1.211	-1.134
C6	-1.217	0.252
C7	0.000	2.403
H8	2.165	0.796
H9	2.158	-1.679
H10	0.000	-2.932
H11	-2.158	-1.679
H12	-2.165	0.796
H13	0.936	2.965
H14	-0.936	2.965

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4254	2.4488	2.8344	2.4488	1.4254	1.4083	2.1743	3.4359	3.9263	3.4359	2.1743	2.1811	2.1811
C2	1.4254		1.3861	2.4204	2.7958	2.4339	2.4710	1.0931	2.1486	3.4088	3.8886	3.4256	2.7271	3.4628
C3	2.4488	1.3861		1.4019	2.4222	2.7958	3.7382	2.1527	1.0927	2.1679	3.4130	3.8889	4.1079	4.6267
C4	2.8344	2.4204	1.4019		1.4019	2.4204	4.2427	3.4111	2.1640	1.0920	2.1640	3.4111	4.8949	4.8949
C5	2.4488	2.7958	2.4222	1.4019		1.3861	3.7382	3.8889	3.4130	2.1679	1.0927	2.1527	4.6267	4.1079
C6	1.4254	2.4339	2.7958	2.4204	1.3861		2.4710	3.4256	3.8886	3.4088	2.1486	1.0931	3.4628	2.7271
C7	1.4083	2.4710	3.7382	4.2427	3.7382	2.4710		2.6964	4.6173	5.3346	4.6173	2.6964	1.0914	1.0914
H8	2.1743	1.0931	2.1527	3.4111	3.8889	3.4256	2.6964		2.4751	4.3109	4.9816	4.3305	2.4933	3.7841
H9	3.4359	2.1486	1.0927	2.1640	3.4130	3.8886	4.6173	2.4751		2.4952	4.3160	4.9816	4.8023	5.5801
H10	3.9263	3.4088	2.1679	1.0920	2.1679	3.4088	5.3346	4.3109	2.4952		2.4952	4.3109	5.9704	5.9704
H11	3.4359	3.8886	3.4130	2.1640	1.0927	2.1486	4.6173	4.9816	4.3160	2.4952		2.4751	5.5801	4.8023
H12	2.1743	3.4256	3.8889	3.4111	2.1527	1.0931	2.6964	4.3305	4.9816	4.3109	2.4751		3.7841	2.4933
H13	2.1811	2.7271	4.1079	4.8949	4.6267	3.4628	1.0914	2.4933	4.8023	5.9704	5.5801	3.7841		1.8711
H14	2.1811	3.4628	4.6267	4.8949	4.1079	2.7271	1.0914	3.7841	5.5801	5.9704	4.8023	2.4933	1.8711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.138	C1	C2	H8	118.799
C1	C6	C5	121.138	C1	C6	H12	118.799
C1	C7	H13	120.995	C1	C7	H14	120.995
C2	C1	C6	117.242	C2	C1	C7	121.379
C2	C3	C4	120.484	C2	C3	H9	119.702
C3	C2	H8	120.063	C3	C4	C5	119.514
C3	C4	H10	120.243	C4	C3	H9	119.814
C4	C5	C6	120.484	C4	C5	H11	119.814
C5	C1	C7	150.358	C5	C4	H10	120.243
C5	C6	H12	120.063	C6	C5	H11	119.702
H13	C7	H14	118.009

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.083
2	C	-0.003
3	C	0.008
4	C	-0.008
5	C	0.008
6	C	-0.003
7	C	0.009
8	H	-0.008
9	H	0.005
10	H	0.004
11	H	0.005
12	H	-0.008
13	H	0.038
14	H	0.038

<r²>	190.884
(<r²>)^1/2	13.816

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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