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	hartrees
Energy at 0K	-265.837166
Energy at 298.15K	-265.843743
HF Energy	-265.837166
Nuclear repulsion energy	260.549650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3744	3744	3.16
2	A'	3729	3729	3.22
3	A'	3708	3708	0.05
4	A'	3653	3653	0.72
5	A'	1935	1935	0.83
6	A'	1791	1791	12.11
7	A'	1730	1730	14.07
8	A'	1439	1439	0.05
9	A'	1376	1376	0.20
10	A'	1212	1212	0.66
11	A'	1204	1204	0.02
12	A'	1157	1157	0.01
13	A'	1107	1107	0.87
14	A'	932	932	0.04
15	A'	896	896	15.13
16	A'	833	833	4.98
17	A'	598	598	0.77
18	A'	563	563	0.46
19	A'	313	313	13.18
20	A'	244	244	3.63
21	A"	3832	3832	0.00
22	A"	3735	3735	7.59
23	A"	3721	3721	0.04
24	A"	1912	1912	0.24
25	A"	1733	1733	15.52
26	A"	1562	1562	1.11
27	A"	1377	1377	0.04
28	A"	1287	1287	0.54
29	A"	1188	1188	0.04
30	A"	1188	1188	0.45
31	A"	1086	1086	0.00
32	A"	1031	1031	0.00
33	A"	715	715	0.00
34	A"	482	482	0.00
35	A"	382	382	0.05
36	A"	307	307	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.963	0.000
C2	0.003	0.247	1.200
C3	0.003	-1.137	1.199
C4	0.003	-1.834	0.000
C5	0.003	-1.137	-1.199
C6	0.003	0.247	-1.200
C7	0.016	2.439	0.000
H8	0.002	0.786	2.139
H9	0.003	-1.676	2.138
H10	0.003	-2.916	0.000
H11	0.003	-1.676	-2.138
H12	0.002	0.786	-2.139
H13	-0.100	2.982	0.926
H14	-0.100	2.982	-0.926

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3974	2.4179	2.7963	2.4179	1.3974	1.4761	2.1467	3.3962	3.8786	3.3962	2.1467	2.2240	2.2240
C2	1.3974		1.3840	2.4022	2.7701	2.4006	2.4987	1.0825	2.1397	3.3833	3.8528	3.3828	2.7506	3.4659
C3	2.4179	1.3840		1.3871	2.3986	2.7701	3.7712	2.1399	1.0827	2.1457	3.3808	3.8526	4.1293	4.6361
C4	2.7963	2.4022	1.3871		1.3871	2.4022	4.2723	3.3819	2.1440	1.0823	2.1440	3.3819	4.9051	4.9051
C5	2.4179	2.7701	2.3986	1.3871		1.3840	3.7712	3.8526	3.3808	2.1457	1.0827	2.1399	4.6361	4.1293
C6	1.3974	2.4006	2.7701	2.4022	1.3840		2.4987	3.3828	3.8528	3.3833	2.1397	1.0825	3.4659	2.7506
C7	1.4761	2.4987	3.7712	4.2723	3.7712	2.4987		2.7036	4.6370	5.3546	4.6370	2.7036	1.0801	1.0801
H8	2.1467	1.0825	2.1399	3.3819	3.8526	3.3828	2.7036		2.4615	4.2753	4.9353	4.2787	2.5114	3.7726
H9	3.3962	2.1397	1.0827	2.1440	3.3808	3.8528	4.6370	2.4615		2.4718	4.2765	4.9353	4.8143	5.5766
H10	3.8786	3.3833	2.1457	1.0823	2.1457	3.3833	5.3546	4.2753	2.4718		2.4718	4.2753	5.9713	5.9713
H11	3.3962	3.8528	3.3808	2.1440	1.0827	2.1397	4.6370	4.9353	4.2765	2.4718		2.4615	5.5766	4.8143
H12	2.1467	3.3828	3.8526	3.3819	2.1399	1.0825	2.7036	4.2787	4.9353	4.2753	2.4615		3.7726	2.5114
H13	2.2240	2.7506	4.1293	4.9051	4.6361	3.4659	1.0801	2.5114	4.8143	5.9713	5.5766	3.7726		1.8523
H14	2.2240	3.4659	4.6361	4.9051	4.1293	2.7506	1.0801	3.7726	5.5766	5.9713	4.8143	2.5114	1.8523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.757	C1	C2	H8	119.376
C1	C6	C5	120.757	C1	C6	H12	119.376
C1	C7	H13	120.139	C1	C7	H14	120.139
C2	C1	C6	118.405	C2	C1	C7	120.795
C2	C3	C4	120.199	C2	C3	H9	119.825
C3	C2	H8	119.867	C3	C4	C5	119.683
C3	C4	H10	120.159	C4	C3	H9	119.976
C4	C5	C6	120.199	C4	C5	H11	119.976
C5	C1	C7	150.257	C5	C4	H10	120.159
C5	C6	H12	119.867	C6	C5	H11	119.825
H13	C7	H14	118.068

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

using model chemistry: ROHF/STO-3G

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	0.000
2	C	-0.065
3	C	-0.063
4	C	-0.065
5	C	-0.063
6	C	-0.065
7	C	-0.104
8	H	0.061
9	H	0.063
10	H	0.062
11	H	0.063
12	H	0.061
13	H	0.058
14	H	0.058

	x	y	z	Total
	-0.092	0.098	0.000	0.134
CHELPG
AIM
ESP

<r²>	189.093
(<r²>)^1/2	13.751

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

using model chemistry: ROHF/STO-3G

States and conformations

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