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	hartrees
Energy at 0K	-271.012822
Energy at 298.15K	-271.019789
HF Energy	-271.012822
Nuclear repulsion energy	260.698613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3192	3086	13.06
2	A₁	3174	3068	5.90
3	A₁	3159	3054	7.86
4	A₁	3147	3043	4.83
5	A₁	1599	1546	1.12
6	A₁	1507	1457	9.62
7	A₁	1496	1446	0.19
8	A₁	1291	1248	1.65
9	A₁	1188	1148	0.08
10	A₁	1038	1004	2.01
11	A₁	1000	966	0.85
12	A₁	833	806	0.36
13	A₁	536	518	0.22
14	A₂	981	948	0.00
15	A₂	836	809	0.00
16	A₂	509	492	0.00
17	A₂	394	381	0.00
18	B₁	996	963	0.00
19	B₁	907	877	5.42
20	B₁	781	755	53.70
21	B₁	719	695	2.80
22	B₁	689	666	48.12
23	B₁	481	465	14.25
24	B₁	200	193	1.20
25	B₂	3242	3134	8.44
26	B₂	3179	3073	36.84
27	B₂	3162	3057	0.38
28	B₂	1578	1526	1.05
29	B₂	1479	1430	5.62
30	B₂	1359	1314	0.37
31	B₂	1329	1284	0.93
32	B₂	1177	1137	0.06
33	B₂	1120	1082	2.42
34	B₂	974	941	1.83
35	B₂	630	609	0.01
36	B₂	359	347	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.990
C2	1.214	0.251
C3	1.207	-1.129
C4	0.000	-1.830
C5	-1.207	-1.129
C6	-1.214	0.251
C7	0.000	2.391
H8	2.152	0.790
H9	2.143	-1.672
H10	0.000	-2.911
H11	-2.143	-1.672
H12	-2.152	0.790
H13	0.922	2.954
H14	-0.922	2.954

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4209	2.4383	2.8195	2.4383	1.4209	1.4015	2.1614	3.4171	3.9009	3.4171	2.1614	2.1704	2.1704
C2	1.4209		1.3801	2.4091	2.7866	2.4278	2.4604	1.0818	2.1357	3.3873	3.8686	3.4088	2.7189	3.4455
C3	2.4383	1.3801		1.3957	2.4139	2.7866	3.7213	2.1388	1.0821	2.1525	3.3936	3.8684	4.0932	4.6052
C4	2.8195	2.4091	1.3957		1.3957	2.4091	4.2210	3.3901	2.1487	1.0814	2.1487	3.3901	4.8723	4.8723
C5	2.4383	2.7866	2.4139	1.3957		1.3801	3.7213	3.8684	3.3936	2.1525	1.0821	2.1388	4.6052	4.0932
C6	1.4209	2.4278	2.7866	2.4091	1.3801		2.4604	3.4088	3.8686	3.3873	2.1357	1.0818	3.4455	2.7189
C7	1.4015	2.4604	3.7213	4.2210	3.7213	2.4604		2.6826	4.5937	5.3024	4.5937	2.6826	1.0808	1.0808
H8	2.1614	1.0818	2.1388	3.3901	3.8684	3.4088	2.6826		2.4617	4.2811	4.9504	4.3042	2.4895	3.7602
H9	3.4171	2.1357	1.0821	2.1487	3.3936	3.8686	4.5937	2.4617		2.4754	4.2857	4.9504	4.7846	5.5497
H10	3.9009	3.3873	2.1525	1.0814	2.1525	3.3873	5.3024	4.2811	2.4754		2.4754	4.2811	5.9376	5.9376
H11	3.4171	3.8686	3.3936	2.1487	1.0821	2.1357	4.5937	4.9504	4.2857	2.4754		2.4617	5.5497	4.7846
H12	2.1614	3.4088	3.8684	3.3901	2.1388	1.0818	2.6826	4.3042	4.9504	4.2811	2.4617		3.7602	2.4895
H13	2.1704	2.7189	4.0932	4.8723	4.6052	3.4455	1.0808	2.4895	4.7846	5.9376	5.5497	3.7602		1.8450
H14	2.1704	3.4455	4.6052	4.8723	4.0932	2.7189	1.0808	3.7602	5.5497	5.9376	4.7846	2.4895	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.030	C1	C2	H8	118.824
C1	C6	C5	121.030	C1	C6	H12	118.824
C1	C7	H13	121.402	C1	C7	H14	121.402
C2	C1	C6	117.364	C2	C1	C7	121.318
C2	C3	C4	120.431	C2	C3	H9	119.836
C3	C2	H8	120.146	C3	C4	C5	119.715
C3	C4	H10	120.143	C4	C3	H9	119.733
C4	C5	C6	120.431	C4	C5	H11	119.733
C5	C1	C7	150.330	C5	C4	H10	120.143
C5	C6	H12	120.146	C6	C5	H11	119.836
H13	C7	H14	117.196

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

using model chemistry: B3LYPultrafine/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	0.132
2	C	-0.112
3	C	-0.108
4	C	-0.113
5	C	-0.108
6	C	-0.112
7	C	-0.300
8	H	0.097
9	H	0.105
10	H	0.107
11	H	0.105
12	H	0.097
13	H	0.104
14	H	0.104

	x	y	z
x	5.837	0.000	0.000
y	0.000	12.404	-0.003
z	0.000	-0.003	17.246

<r²>	189.848
(<r²>)^1/2	13.779

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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