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	hartrees
Energy at 0K	-269.360376
Energy at 298.15K	-269.367418
HF Energy	-269.360376
Nuclear repulsion energy	260.127787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3100	9.76
2	A₁	3227	3080	2.73
3	A₁	3212	3066	4.53
4	A₁	3189	3045	5.12
5	A₁	1613	1540	2.02
6	A₁	1533	1464	0.24
7	A₁	1528	1459	12.00
8	A₁	1310	1251	3.45
9	A₁	1227	1171	0.02
10	A₁	1054	1006	1.78
11	A₁	1026	980	0.34
12	A₁	846	807	0.31
13	A₁	553	528	0.33
14	A₂	1009	963	0.00
15	A₂	853	814	0.00
16	A₂	498	476	0.00
17	A₂	398	380	0.00
18	B₁	1033	986	0.01
19	B₁	927	885	7.71
20	B₁	795	759	76.67
21	B₁	717	684	3.52
22	B₁	708	676	76.70
23	B₁	483	461	19.96
24	B₁	205	196	1.96
25	B₂	3291	3142	6.11
26	B₂	3232	3086	23.79
27	B₂	3213	3067	0.62
28	B₂	1591	1519	2.39
29	B₂	1505	1437	8.57
30	B₂	1400	1336	1.12
31	B₂	1341	1280	0.54
32	B₂	1229	1173	0.07
33	B₂	1145	1093	3.37
34	B₂	996	951	0.79
35	B₂	652	623	0.00
36	B₂	368	351	0.28

Atom	y (Å)	z (Å)
C1	0.000	0.991
C2	1.217	0.252
C3	1.210	-1.132
C4	0.000	-1.836
C5	-1.210	-1.132
C6	-1.217	0.252
C7	0.000	2.398
H8	2.156	0.795
H9	2.148	-1.674
H10	0.000	-2.918
H11	-2.148	-1.674
H12	-2.156	0.795
H13	0.929	2.956
H14	-0.929	2.956

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4236	2.4432	2.8265	2.4432	1.4236	1.4070	2.1647	3.4231	3.9094	3.4231	2.1647	2.1731	2.1731
C2	1.4236		1.3838	2.4165	2.7936	2.4339	2.4669	1.0843	2.1397	3.3961	3.8772	3.4161	2.7189	3.4514
C3	2.4432	1.3838		1.3998	2.4197	2.7936	3.7312	2.1459	1.0837	2.1579	3.4012	3.8779	4.0970	4.6129
C4	2.8265	2.4165	1.3998		1.3998	2.4165	4.2335	3.4007	2.1538	1.0829	2.1538	3.4007	4.8804	4.8804
C5	2.4432	2.7936	2.4197	1.3998		1.3838	3.7312	3.8779	3.4012	2.1579	1.0837	2.1459	4.6129	4.0970
C6	1.4236	2.4339	2.7936	2.4165	1.3838		2.4669	3.4161	3.8772	3.3961	2.1397	1.0843	3.4514	2.7189
C7	1.4070	2.4669	3.7312	4.2335	3.7312	2.4669		2.6867	4.6041	5.3164	4.6041	2.6867	1.0832	1.0832
H8	2.1647	1.0843	2.1459	3.4007	3.8779	3.4161	2.6867		2.4691	4.2935	4.9615	4.3116	2.4853	3.7661
H9	3.4231	2.1397	1.0837	2.1538	3.4012	3.8772	4.6041	2.4691		2.4820	4.2955	4.9615	4.7880	5.5590
H10	3.9094	3.3961	2.1579	1.0829	2.1579	3.3961	5.3164	4.2935	2.4820		2.4820	4.2935	5.9471	5.9471
H11	3.4231	3.8772	3.4012	2.1538	1.0837	2.1397	4.6041	4.9615	4.2955	2.4820		2.4691	5.5590	4.7880
H12	2.1647	3.4161	3.8779	3.4007	2.1459	1.0843	2.6867	4.3116	4.9615	4.2935	2.4691		3.7661	2.4853
H13	2.1731	2.7189	4.0970	4.8804	4.6129	3.4514	1.0832	2.4853	4.7880	5.9471	5.5590	3.7661		1.8571
H14	2.1731	3.4514	4.6129	4.8804	4.0970	2.7189	1.0832	3.7661	5.5590	5.9471	4.7880	2.4853	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.969	C1	C2	H8	118.720
C1	C6	C5	120.969	C1	C6	H12	118.720
C1	C7	H13	120.992	C1	C7	H14	120.992
C2	C1	C6	117.476	C2	C1	C7	121.262
C2	C3	C4	120.486	C2	C3	H9	119.772
C3	C2	H8	120.311	C3	C4	C5	119.614
C3	C4	H10	120.193	C4	C3	H9	119.742
C4	C5	C6	120.486	C4	C5	H11	119.742
C5	C1	C7	150.316	C5	C4	H10	120.193
C5	C6	H12	120.311	C6	C5	H11	119.772
H13	C7	H14	118.016

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

using model chemistry: mPW1PW91/3-21G

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	-0.065
2	C	-0.205
3	C	-0.222
4	C	-0.222
5	C	-0.222
6	C	-0.205
7	C	-0.392
8	H	0.218
9	H	0.223
10	H	0.222
11	H	0.223
12	H	0.218
13	H	0.214
14	H	0.214

<r²>	189.906
(<r²>)^1/2	13.781

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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