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	hartrees
Energy at 0K	-270.090905
Energy at 298.15K	-270.097678
HF Energy	-269.152560
Nuclear repulsion energy	259.869504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3081	17.09
2	A₁	3253	3062	6.11
3	A₁	3238	3048	7.89
4	A₁	3224	3035	7.48
5	A₁	1647	1551	1.26
6	A₁	1551	1460	2.14
7	A₁	1538	1448	2.73
8	A₁	1310	1233	2.16
9	A₁	1209	1138	0.00
10	A₁	1058	996	0.80
11	A₁	996	938	0.08
12	A₁	842	793	0.22
13	A₁	535	504	0.26
14	A₂	942	887	0.00
15	A₂	832	784	0.00
16	A₂	517	486	0.00
17	A₂	383	360	0.00
18	B₁	930	875	1.12
19	B₁	869	818	1.28
20	B₁	727	685	79.20
21	B₁	684	644	25.01
22	B₁	559	526	1.13
23	B₁	458	431	7.37
24	B₁	198	186	0.87
25	B₂	3326	3132	10.61
26	B₂	3259	3068	41.76
27	B₂	3240	3050	1.59
28	B₂	1634	1538	0.72
29	B₂	1515	1426	5.36
30	B₂	1381	1300	0.63
31	B₂	1323	1246	0.33
32	B₂	1186	1116	0.07
33	B₂	1145	1078	1.48
34	B₂	997	939	1.34
35	B₂	631	594	0.02
36	B₂	360	339	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.993
C2	1.220	0.252
C3	1.213	-1.132
C4	0.000	-1.838
C5	-1.213	-1.132
C6	-1.220	0.252
C7	0.000	2.398
H8	2.159	0.793
H9	2.150	-1.674
H10	0.000	-2.920
H11	-2.150	-1.674
H12	-2.159	0.793
H13	0.925	2.958
H14	-0.925	2.958

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4269	2.4464	2.8305	2.4464	1.4269	1.4053	2.1679	3.4255	3.9126	3.4255	2.1679	2.1722	2.1722
C2	1.4269		1.3844	2.4200	2.7988	2.4395	2.4682	1.0835	2.1392	3.3986	3.8815	3.4215	2.7221	3.4526
C3	2.4464	1.3844		1.4031	2.4253	2.7988	3.7325	2.1449	1.0828	2.1603	3.4061	3.8822	4.1005	4.6151
C4	2.8305	2.4200	1.4031		1.4031	2.4200	4.2358	3.4031	2.1563	1.0821	2.1563	3.4031	4.8844	4.8844
C5	2.4464	2.7988	2.4253	1.4031		1.3844	3.7325	3.8822	3.4061	2.1603	1.0828	2.1449	4.6151	4.1005
C6	1.4269	2.4395	2.7988	2.4200	1.3844		2.4682	3.4215	3.8815	3.3986	2.1392	1.0835	3.4526	2.7221
C7	1.4053	2.4682	3.7325	4.2358	3.7325	2.4682		2.6900	4.6047	5.3179	4.6047	2.6900	1.0811	1.0811
H8	2.1679	1.0835	2.1449	3.4031	3.8822	3.4215	2.6900		2.4670	4.2948	4.9650	4.3174	2.4924	3.7676
H9	3.4255	2.1392	1.0828	2.1563	3.4061	3.8815	4.6047	2.4670		2.4850	4.3001	4.9650	4.7917	5.5598
H10	3.9126	3.3986	2.1603	1.0821	2.1603	3.3986	5.3179	4.2948	2.4850		2.4850	4.2948	5.9505	5.9505
H11	3.4255	3.8815	3.4061	2.1563	1.0828	2.1392	4.6047	4.9650	4.3001	2.4850		2.4670	5.5598	4.7917
H12	2.1679	3.4215	3.8822	3.4031	2.1449	1.0835	2.6900	4.3174	4.9650	4.2948	2.4670		3.7676	2.4924
H13	2.1722	2.7221	4.1005	4.8844	4.6151	3.4526	1.0811	2.4924	4.7917	5.9505	5.5598	3.7676		1.8491
H14	2.1722	3.4526	4.6151	4.8844	4.1005	2.7221	1.0811	3.7676	5.5598	5.9505	4.7917	2.4924	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.963	C1	C2	H8	118.807
C1	C6	C5	120.963	C1	C6	H12	118.807
C1	C7	H13	121.219	C1	C7	H14	121.219
C2	C1	C6	117.486	C2	C1	C7	121.257
C2	C3	C4	120.493	C2	C3	H9	119.737
C3	C2	H8	120.230	C3	C4	C5	119.603
C3	C4	H10	120.198	C4	C3	H9	119.770
C4	C5	C6	120.493	C4	C5	H11	119.770
C5	C1	C7	150.285	C5	C4	H10	120.198
C5	C6	H12	120.230	C6	C5	H11	119.737
H13	C7	H14	117.563

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

using model chemistry: QCISD/6-31G**

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

using model chemistry: QCISD/6-31G**

States and conformations

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