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	hartrees
Energy at 0K	-269.236202
Energy at 298.15K	-269.243326
HF Energy	-269.236202
Nuclear repulsion energy	260.543020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3345	3032	17.49
2	A₁	3326	3015	13.02
3	A₁	3311	3001	5.53
4	A₁	3286	2979	10.87
5	A₁	1640	1486	0.49
6	A₁	1614	1463	4.32
7	A₁	1597	1448	3.04
8	A₁	1334	1209	0.74
9	A₁	1237	1121	0.06
10	A₁	1070	970	0.60
11	A₁	1029	933	0.05
12	A₁	848	769	0.02
13	A₁	554	502	0.22
14	A₂	1004	910	0.00
15	A₂	852	772	0.00
16	A₂	546	495	0.00
17	A₂	398	361	0.00
18	B₁	1012	918	0.07
19	B₁	921	835	5.55
20	B₁	788	714	76.06
21	B₁	737	668	0.89
22	B₁	688	624	45.96
23	B₁	491	445	15.15
24	B₁	206	187	1.42
25	B₂	3381	3065	12.01
26	B₂	3333	3021	46.80
27	B₂	3314	3004	0.45
28	B₂	1636	1483	1.83
29	B₂	1555	1409	3.14
30	B₂	1446	1311	0.60
31	B₂	1392	1261	0.01
32	B₂	1226	1111	0.00
33	B₂	1158	1049	0.72
34	B₂	1029	933	1.04
35	B₂	652	591	0.01
36	B₂	385	349	0.01

Atom	y (Å)	z (Å)
C1	0.000	0.993
C2	1.216	0.252
C3	1.210	-1.131
C4	0.000	-1.837
C5	-1.210	-1.131
C6	-1.216	0.252
C7	0.000	2.397
H8	2.147	0.786
H9	2.139	-1.669
H10	0.000	-2.909
H11	-2.139	-1.669
H12	-2.147	0.786
H13	0.917	2.952
H14	-0.917	2.952

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4241	2.4453	2.8302	2.4453	1.4241	1.4033	2.1574	3.4152	3.9025	3.4152	2.1574	2.1623	2.1623
C2	1.4241		1.3840	2.4174	2.7932	2.4322	2.4651	1.0733	2.1316	3.3874	3.8663	3.4056	2.7157	3.4403
C3	2.4453	1.3840		1.4006	2.4202	2.7932	3.7300	2.1343	1.0732	2.1504	3.3919	3.8664	4.0936	4.6039
C4	2.8302	2.4174	1.4006		1.4006	2.4174	4.2334	3.3897	2.1455	1.0724	2.1455	3.3897	4.8754	4.8754
C5	2.4453	2.7932	2.4202	1.4006		1.3840	3.7300	3.8664	3.3919	2.1504	1.0732	2.1343	4.6039	4.0936
C6	1.4241	2.4322	2.7932	2.4174	1.3840		2.4651	3.4056	3.8663	3.3874	2.1316	1.0733	3.4403	2.7157
C7	1.4033	2.4651	3.7300	4.2334	3.7300	2.4651		2.6844	4.5941	5.3058	4.5941	2.6844	1.0718	1.0718
H8	2.1574	1.0733	2.1343	3.3897	3.8664	3.4056	2.6844		2.4550	4.2737	4.9396	4.2948	2.4908	3.7524
H9	3.4152	2.1316	1.0732	2.1455	3.3919	3.8663	4.5941	2.4550		2.4724	4.2779	4.9396	4.7795	5.5398
H10	3.9025	3.3874	2.1504	1.0724	2.1504	3.3874	5.3058	4.2737	2.4724		2.4724	4.2737	5.9320	5.9320
H11	3.4152	3.8663	3.3919	2.1455	1.0732	2.1316	4.5941	4.9396	4.2779	2.4724		2.4550	5.5398	4.7795
H12	2.1574	3.4056	3.8664	3.3897	2.1343	1.0733	2.6844	4.2948	4.9396	4.2737	2.4550		3.7524	2.4908
H13	2.1623	2.7157	4.0936	4.8754	4.6039	3.4403	1.0718	2.4908	4.7795	5.9320	5.5398	3.7524		1.8340
H14	2.1623	3.4403	4.6039	4.8754	4.0936	2.7157	1.0718	3.7524	5.5398	5.9320	4.7795	2.4908	1.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.104	C1	C2	H8	118.840
C1	C6	C5	121.104	C1	C6	H12	118.840
C1	C7	H13	121.178	C1	C7	H14	121.178
C2	C1	C6	117.293	C2	C1	C7	121.354
C2	C3	C4	120.483	C2	C3	H9	119.809
C3	C2	H8	120.055	C3	C4	C5	119.533
C3	C4	H10	120.234	C4	C3	H9	119.708
C4	C5	C6	120.483	C4	C5	H11	119.708
C5	C1	C7	150.339	C5	C4	H10	120.234
C5	C6	H12	120.055	C6	C5	H11	119.809
H13	C7	H14	117.643

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

using model chemistry: HF/Def2TZVPP

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	0.014
2	C	-0.111
3	C	-0.080
4	C	-0.102
5	C	-0.080
6	C	-0.111
7	C	-0.107
8	H	0.083
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.083
13	H	0.067
14	H	0.067

<r²>	190.111
(<r²>)^1/2	13.788

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

using model chemistry: HF/Def2TZVPP

States and conformations

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