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	hartrees
Energy at 0K	-269.114467
Energy at 298.15K	-269.121511
HF Energy	-269.114467
Nuclear repulsion energy	261.403204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3387	3015	19.92
2	A₁	3366	2997	20.74
3	A₁	3353	2985	15.15
4	A₁	3348	2981	0.17
5	A₁	1795	1599	1.75
6	A₁	1663	1481	15.29
7	A₁	1621	1444	0.01
8	A₁	1339	1193	0.17
9	A₁	1299	1156	0.47
10	A₁	1130	1006	0.90
11	A₁	1085	966	0.40
12	A₁	880	784	0.38
13	A₁	572	509	0.66
14	A₂	1095	975	0.00
15	A₂	949	845	0.00
16	A₂	460	409	0.00
17	A₂	339	302	0.00
18	B₁	1120	998	0.18
19	B₁	1024	912	4.49
20	B₁	844	751	63.71
21	B₁	770	686	21.39
22	B₁	548	488	0.02
23	B₁	454	404	53.89
24	B₁	235	209	2.61
25	B₂	3452	3074	11.92
26	B₂	3374	3004	57.29
27	B₂	3354	2986	1.46
28	B₂	1774	1580	1.03
29	B₂	1617	1440	10.13
30	B₂	1480	1318	0.74
31	B₂	1341	1194	0.23
32	B₂	1226	1091	0.00
33	B₂	1187	1057	2.60
34	B₂	1047	932	1.20
35	B₂	681	606	0.02
36	B₂	376	335	0.21

Atom	y (Å)	z (Å)
C1	0.000	0.969
C2	1.199	0.250
C3	1.198	-1.133
C4	0.000	-1.831
C5	-1.198	-1.133
C6	-1.199	0.250
C7	0.000	2.417
H8	2.134	0.783
H9	2.132	-1.666
H10	0.000	-2.907
H11	-2.132	-1.666
H12	-2.134	0.783
H13	0.920	2.968
H14	-0.920	2.968

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3977	2.4186	2.7999	2.4186	1.3977	1.4486	2.1417	3.3893	3.8752	3.3893	2.1417	2.2011	2.2011
C2	1.3977		1.3826	2.4018	2.7667	2.3976	2.4767	1.0761	2.1313	3.3765	3.8424	3.3748	2.7324	3.4465
C3	2.4186	1.3826		1.3865	2.3953	2.7667	3.7465	2.1321	1.0757	2.1403	3.3717	3.8428	4.1102	4.6154
C4	2.7999	2.4018	1.3865		1.3865	2.4018	4.2485	3.3744	2.1379	1.0753	2.1379	3.3744	4.8868	4.8868
C5	2.4186	2.7667	2.3953	1.3865		1.3826	3.7465	3.8428	3.3717	2.1403	1.0757	2.1321	4.6154	4.1102
C6	1.3977	2.3976	2.7667	2.4018	1.3826		2.4767	3.3748	3.8424	3.3765	2.1313	1.0761	3.4465	2.7324
C7	1.4486	2.4767	3.7465	4.2485	3.7465	2.4767		2.6875	4.6065	5.3238	4.6065	2.6875	1.0725	1.0725
H8	2.1417	1.0761	2.1321	3.3744	3.8428	3.3748	2.6875		2.4495	4.2621	4.9185	4.2673	2.4995	3.7551
H9	3.3893	2.1313	1.0757	2.1379	3.3717	3.8424	4.6065	2.4495		2.4661	4.2631	4.9185	4.7903	5.5491
H10	3.8752	3.3765	2.1403	1.0753	2.1403	3.3765	5.3238	4.2621	2.4661		2.4661	4.2621	5.9464	5.9464
H11	3.3893	3.8424	3.3717	2.1379	1.0757	2.1313	4.6065	4.9185	4.2631	2.4661		2.4495	5.5491	4.7903
H12	2.1417	3.3748	3.8428	3.3744	2.1321	1.0761	2.6875	4.2673	4.9185	4.2621	2.4495		3.7551	2.4995
H13	2.2011	2.7324	4.1102	4.8868	4.6154	3.4465	1.0725	2.4995	4.7903	5.9464	5.5491	3.7551		1.8403
H14	2.2011	3.4465	4.6154	4.8868	4.1102	2.7324	1.0725	3.7551	5.5491	5.9464	4.7903	2.4995	1.8403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.894	C1	C2	H8	119.364
C1	C6	C5	120.894	C1	C6	H12	119.364
C1	C7	H13	120.911	C1	C7	H14	120.911
C2	C1	C6	118.115	C2	C1	C7	120.943
C2	C3	C4	120.303	C2	C3	H9	119.701
C3	C2	H8	119.741	C3	C4	C5	119.491
C3	C4	H10	120.254	C4	C3	H9	119.997
C4	C5	C6	120.303	C4	C5	H11	119.997
C5	C1	C7	150.319	C5	C4	H10	120.254
C5	C6	H12	119.741	C6	C5	H11	119.701
H13	C7	H14	118.178

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

using model chemistry: ROHF/6-31G*

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	0.070
2	C	-0.227
3	C	-0.192
4	C	-0.209
5	C	-0.192
6	C	-0.227
7	C	-0.396
8	H	0.198
9	H	0.200
10	H	0.200
11	H	0.200
12	H	0.198
13	H	0.188
14	H	0.188

<r²>	189.129
(<r²>)^1/2	13.752

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

using model chemistry: ROHF/6-31G*

States and conformations

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