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	hartrees
Energy at 0K	-270.549582
Energy at 298.15K	-270.556263
HF Energy	-270.549582
Nuclear repulsion energy	258.455210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3090	16.09
2	A₁	3124	3072	5.80
3	A₁	3109	3058	13.05
4	A₁	3106	3054	0.86
5	A₁	1582	1556	0.78
6	A₁	1487	1462	6.00
7	A₁	1465	1441	0.05
8	A₁	1283	1262	2.95
9	A₁	1169	1150	0.10
10	A₁	1022	1005	1.64
11	A₁	970	954	0.41
12	A₁	816	802	0.30
13	A₁	517	509	0.26
14	A₂	920	905	0.00
15	A₂	804	791	0.00
16	A₂	494	486	0.00
17	A₂	379	372	0.00
18	B₁	945	929	0.04
19	B₁	861	847	7.04
20	B₁	749	736	55.57
21	B₁	685	673	2.34
22	B₁	662	651	40.73
23	B₁	463	455	9.89
24	B₁	195	192	0.94
25	B₂	3201	3148	9.60
26	B₂	3128	3077	42.81
27	B₂	3111	3060	1.09
28	B₂	1553	1528	0.57
29	B₂	1450	1426	4.86
30	B₂	1359	1337	0.92
31	B₂	1312	1290	1.26
32	B₂	1154	1135	0.02
33	B₂	1098	1080	2.58
34	B₂	953	938	1.42
35	B₂	608	598	0.00
36	B₂	344	338	0.12

Atom	y (Å)	z (Å)
C1	0.000	0.999
C2	1.225	0.254
C3	1.218	-1.139
C4	0.000	-1.847
C5	-1.218	-1.139
C6	-1.225	0.254
C7	0.000	2.411
H8	2.174	0.801
H9	2.166	-1.688
H10	0.000	-2.942
H11	-2.166	-1.688
H12	-2.174	0.801
H13	0.933	2.982
H14	-0.933	2.982

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4334	2.4608	2.8458	2.4608	1.4334	1.4122	2.1826	3.4516	3.9407	3.4516	2.1826	2.1921	2.1921
C2	1.4334		1.3935	2.4321	2.8125	2.4496	2.4803	1.0953	2.1587	3.4228	3.9081	3.4422	2.7438	3.4784
C3	2.4608	1.3935		1.4089	2.4365	2.8125	3.7535	2.1632	1.0955	2.1756	3.4287	3.9078	4.1316	4.6493
C4	2.8458	2.4321	1.4089		1.4089	2.4321	4.2581	3.4262	2.1721	1.0949	2.1721	3.4262	4.9187	4.9187
C5	2.4608	2.8125	2.4365	1.4089		1.3935	3.7535	3.9078	3.4287	2.1756	1.0955	2.1632	4.6493	4.1316
C6	1.4334	2.4496	2.8125	2.4321	1.3935		2.4803	3.4422	3.9081	3.4228	2.1587	1.0953	3.4784	2.7438
C7	1.4122	2.4803	3.7535	4.2581	3.7535	2.4803		2.7047	4.6366	5.3529	4.6366	2.7047	1.0940	1.0940
H8	2.1826	1.0953	2.1632	3.4262	3.9078	3.4422	2.7047		2.4898	4.3287	5.0034	4.3472	2.5092	3.7957
H9	3.4516	2.1587	1.0955	2.1721	3.4287	3.9081	4.6366	2.4898		2.5028	4.3325	5.0034	4.8309	5.6055
H10	3.9407	3.4228	2.1756	1.0949	2.1756	3.4228	5.3529	4.3287	2.5028		2.5028	4.3287	5.9974	5.9974
H11	3.4516	3.9081	3.4287	2.1721	1.0955	2.1587	4.6366	5.0034	4.3325	2.5028		2.4898	5.6055	4.8309
H12	2.1826	3.4422	3.9078	3.4262	2.1632	1.0953	2.7047	4.3472	5.0034	4.3287	2.4898		3.7957	2.5092
H13	2.1921	2.7438	4.1316	4.9187	4.6493	3.4784	1.0940	2.5092	4.8309	5.9974	5.6055	3.7957		1.8658
H14	2.1921	3.4784	4.6493	4.9187	4.1316	2.7438	1.0940	3.7957	5.6055	5.9974	4.8309	2.5092	1.8658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.026	C1	C2	H8	118.728
C1	C6	C5	121.026	C1	C6	H12	118.728
C1	C7	H13	121.487	C1	C7	H14	121.487
C2	C1	C6	117.406	C2	C1	C7	121.297
C2	C3	C4	120.424	C2	C3	H9	119.806
C3	C2	H8	120.246	C3	C4	C5	119.693
C3	C4	H10	120.153	C4	C3	H9	119.770
C4	C5	C6	120.424	C4	C5	H11	119.770
C5	C1	C7	150.327	C5	C4	H10	120.153
C5	C6	H12	120.246	C6	C5	H11	119.806
H13	C7	H14	117.025

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.223
2	C	-0.190
3	C	-0.135
4	C	-0.142
5	C	-0.135
6	C	-0.190
7	C	-0.423
8	H	0.134
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.134
13	H	0.155
14	H	0.155

	x	y	z
x	3.670	0.000	0.000
y	0.000	11.753	-0.003
z	0.000	-0.003	16.437

<r²>	191.991
(<r²>)^1/2	13.856

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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