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	hartrees
Energy at 0K	-231.293774
Energy at 298.15K	-231.298503
HF Energy	-231.050437
Nuclear repulsion energy	194.350755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3073	7.34
2	A₁	3228	3064	11.48
3	A₁	3206	3043	0.87
4	A₁	1615	1533	0.33
5	A₁	1504	1428	7.99
6	A₁	1201	1140	0.10
7	A₁	1071	1017	6.88
8	A₁	1039	986	0.12
9	A₁	994	943	1.51
10	A₁	622	590	1.65
11	A₂	950	901	0.00
12	A₂	826	784	0.00
13	A₂	405	384	0.00
14	B₁	962	913	0.18
15	B₁	889	844	0.34
16	B₁	724	687	71.60
17	B₁	650	617	4.72
18	B₁	426	405	4.42
19	B₂	3231	3067	21.94
20	B₂	3213	3050	8.11
21	B₂	1668	1583	1.95
22	B₂	1489	1413	6.43
23	B₂	1361	1292	0.15
24	B₂	1332	1264	0.16
25	B₂	1200	1139	0.30
26	B₂	1094	1039	2.83
27	B₂	604	573	0.55

Atom	y (Å)	z (Å)
C1	0.000	1.400
C2	1.225	0.771
C3	-1.225	0.771
C4	1.213	-0.632
C5	-1.213	-0.632
C6	0.000	-1.324
H7	2.160	1.322
H8	-2.160	1.322
H9	2.152	-1.178
H10	-2.152	-1.178
H11	0.000	-2.409

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3774	1.3774	2.3669	2.3669	2.7241	2.1614	2.1614	3.3583	3.3583	3.8093
C2	1.3774		2.4506	1.4033	2.8133	2.4270	1.0851	3.4298	2.1581	3.8995	3.4080
C3	1.3774	2.4506		2.8133	1.4033	2.4270	3.4298	1.0851	3.8995	2.1581	3.4080
C4	2.3669	1.4033	2.8133		2.4261	1.3964	2.1718	3.8984	1.0862	3.4092	2.1515
C5	2.3669	2.8133	1.4033	2.4261		1.3964	3.8984	2.1718	3.4092	1.0862	2.1515
C6	2.7241	2.4270	2.4270	1.3964	1.3964		3.4158	3.4158	2.1572	2.1572	1.0852
H7	2.1614	1.0851	3.4298	2.1718	3.8984	3.4158		4.3200	2.5001	4.9845	4.3114
H8	2.1614	3.4298	1.0851	3.8984	2.1718	3.4158	4.3200		4.9845	2.5001	4.3114
H9	3.3583	2.1581	3.8995	1.0862	3.4092	2.1572	2.5001	4.9845		4.3044	2.4795
H10	3.3583	3.8995	2.1581	3.4092	1.0862	2.1572	4.9845	2.5001	4.3044		2.4795
H11	3.8093	3.4080	3.4080	2.1515	2.1515	1.0852	4.3114	4.3114	2.4795	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.680	C1	C2	H7	122.294
C1	C3	C5	116.680	C1	C3	H8	122.294
C2	C1	C3	125.643	C2	C4	C6	120.192
C2	C4	H9	119.659	C3	C5	C6	120.192
C3	C5	H10	119.659	C4	C2	H7	121.026
C4	C6	C5	120.613	C4	C6	H11	119.693
C5	C3	H8	121.026	C5	C6	H11	119.693
C6	C4	H9	120.150	C6	C5	H10	120.150

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B2PLYP/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	0.019
2	C	-0.196
3	C	-0.196
4	C	-0.152
5	C	-0.152
6	C	-0.160
7	H	0.173
8	H	0.173
9	H	0.164
10	H	0.164
11	H	0.163

<r²>	121.577
(<r²>)^1/2	11.026

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)