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	hartrees
Energy at 0K	-269.360376
Energy at 298.15K	-269.367399
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	3084	9.76
2	A₁	3227	3064	2.73
3	A₁	3212	3050	4.53
4	A₁	3189	3029	5.12
5	A₁	1613	1532	2.02
6	A₁	1533	1456	0.24
7	A₁	1528	1451	12.00
8	A₁	1310	1244	3.45
9	A₁	1227	1165	0.02
10	A₁	1054	1001	1.78
11	A₁	1026	974	0.34
12	A₁	846	803	0.31
13	A₁	553	525	0.33
14	A₂	1009	958	0.00
15	A₂	853	810	0.00
16	A₂	498	473	0.00
17	A₂	398	378	0.00
18	B₁	1033	981	0.01
19	B₁	927	880	7.71
20	B₁	795	755	76.67
21	B₁	717	681	3.52
22	B₁	708	672	76.70
23	B₁	483	458	19.96
24	B₁	205	195	1.96
25	B₂	3291	3125	6.11
26	B₂	3232	3069	23.79
27	B₂	3213	3051	0.62
28	B₂	1591	1511	2.39
29	B₂	1505	1429	8.57
30	B₂	1400	1329	1.12
31	B₂	1341	1273	0.54
32	B₂	1229	1167	0.07
33	B₂	1145	1087	3.37
34	B₂	996	946	0.79
35	B₂	652	619	0.00
36	B₂	368	349	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)