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	hartrees
Energy at 0K	-270.068118
Energy at 298.15K	-270.075177
HF Energy	-269.160714
Nuclear repulsion energy	259.360229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3109	12.75
2	A₁	3230	3090	3.85
3	A₁	3213	3074	5.16
4	A₁	3192	3054	5.73
5	A₁	1664	1592	1.60
6	A₁	1530	1464	7.40
7	A₁	1508	1443	0.18
8	A₁	1287	1231	3.65
9	A₁	1189	1137	0.13
10	A₁	1063	1017	1.59
11	A₁	989	946	0.01
12	A₁	849	812	0.37
13	A₁	537	513	0.42
14	A₂	1039	994	0.00
15	A₂	892	853	0.00
16	A₂	527	505	0.00
17	A₂	410	392	0.00
18	B₁	1029	985	0.33
19	B₁	946	905	2.30
20	B₁	783	750	69.90
21	B₁	715	684	9.20
22	B₁	682	653	19.82
23	B₁	494	472	12.35
24	B₁	211	202	1.21
25	B₂	3301	3158	5.99
26	B₂	3236	3096	31.20
27	B₂	3217	3077	0.37
28	B₂	1653	1581	0.78
29	B₂	1516	1450	6.81
30	B₂	1358	1299	0.49
31	B₂	1286	1230	0.12
32	B₂	1149	1100	0.34
33	B₂	1141	1092	3.04
34	B₂	989	946	1.66
35	B₂	633	606	0.01
36	B₂	360	345	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.992
C2	1.220	0.250
C3	1.213	-1.132
C4	0.000	-1.839
C5	-1.213	-1.132
C6	-1.220	0.250
C7	0.000	2.404
H8	2.170	0.796
H9	2.161	-1.680
H10	0.000	-2.933
H11	-2.161	-1.680
H12	-2.170	0.796
H13	0.938	2.967
H14	-0.938	2.967

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4275	2.4453	2.8305	2.4453	1.4275	1.4127	2.1783	3.4362	3.9251	3.4362	2.1783	2.1866	2.1866
C2	1.4275		1.3816	2.4188	2.7973	2.4393	2.4757	1.0958	2.1471	3.4089	3.8927	3.4329	2.7313	3.4696
C3	2.4453	1.3816		1.4038	2.4253	2.7973	3.7382	2.1523	1.0955	2.1717	3.4180	3.8930	4.1075	4.6286
C4	2.8305	2.4188	1.4038		1.4038	2.4188	4.2432	3.4133	2.1670	1.0945	2.1670	3.4133	4.8963	4.8963
C5	2.4453	2.7973	2.4253	1.4038		1.3816	3.7382	3.8930	3.4180	2.1717	1.0955	2.1523	4.6286	4.1075
C6	1.4275	2.4393	2.7973	2.4188	1.3816		2.4757	3.4329	3.8927	3.4089	2.1471	1.0958	3.4696	2.7313
C7	1.4127	2.4757	3.7382	4.2432	3.7382	2.4757		2.7005	4.6207	5.3377	4.6207	2.7005	1.0940	1.0940
H8	2.1783	1.0958	2.1523	3.4133	3.8930	3.4329	2.7005		2.4761	4.3147	4.9885	4.3390	2.4952	3.7908
H9	3.4362	2.1471	1.0955	2.1670	3.4180	3.8927	4.6207	2.4761		2.4983	4.3222	4.9885	4.8046	5.5854
H10	3.9251	3.4089	2.1717	1.0945	2.1717	3.4089	5.3377	4.3147	2.4983		2.4983	4.3147	5.9742	5.9742
H11	3.4362	3.8927	3.4180	2.1670	1.0955	2.1471	4.6207	4.9885	4.3222	2.4983		2.4761	5.5854	4.8046
H12	2.1783	3.4329	3.8930	3.4133	2.1523	1.0958	2.7005	4.3390	4.9885	4.3147	2.4761		3.7908	2.4952
H13	2.1866	2.7313	4.1075	4.8963	4.6286	3.4696	1.0940	2.4952	4.8046	5.9742	5.5854	3.7908		1.8769
H14	2.1866	3.4696	4.6286	4.8963	4.1075	2.7313	1.0940	3.7908	5.5854	5.9742	4.8046	2.4952	1.8769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.018	C1	C2	H8	118.786
C1	C6	C5	121.018	C1	C6	H12	118.786
C1	C7	H13	120.928	C1	C7	H14	120.928
C2	C1	C6	117.383	C2	C1	C7	121.308
C2	C3	C4	120.540	C2	C3	H9	119.733
C3	C2	H8	120.196	C3	C4	C5	119.502
C3	C4	H10	120.249	C4	C3	H9	119.727
C4	C5	C6	120.540	C4	C5	H11	119.727
C5	C1	C7	150.270	C5	C4	H10	120.249
C5	C6	H12	120.196	C6	C5	H11	119.733
H13	C7	H14	118.145

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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