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	hartrees
Energy at 0K	-231.569222
Energy at 298.15K	-231.573967
Nuclear repulsion energy	194.241723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3079	10.37
2	A₁	3192	3067	8.48
3	A₁	3173	3049	1.33
4	A₁	1591	1529	0.42
5	A₁	1484	1426	6.73
6	A₁	1181	1135	0.09
7	A₁	1057	1016	6.78
8	A₁	1023	983	0.10
9	A₁	985	947	1.59
10	A₁	618	594	1.83
11	A₂	961	924	0.00
12	A₂	818	786	0.00
13	A₂	403	387	0.00
14	B₁	990	951	0.18
15	B₁	892	858	0.32
16	B₁	724	696	55.58
17	B₁	673	647	10.56
18	B₁	428	412	4.27
19	B₂	3195	3070	26.07
20	B₂	3179	3055	5.54
21	B₂	1645	1580	1.79
22	B₂	1472	1414	5.58
23	B₂	1341	1289	0.18
24	B₂	1313	1261	0.14
25	B₂	1181	1135	0.26
26	B₂	1080	1038	2.83
27	B₂	600	577	0.53

Atom	y (Å)	z (Å)
C1	0.000	1.400
C2	1.226	0.772
C3	-1.226	0.772
C4	1.214	-0.633
C5	-1.214	-0.633
C6	0.000	-1.324
H7	2.162	1.323
H8	-2.162	1.323
H9	2.154	-1.179
H10	-2.154	-1.179
H11	0.000	-2.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3778	1.3778	2.3674	2.3674	2.7243	2.1635	2.1635	3.3598	3.3598	3.8103
C2	1.3778		2.4524	1.4043	2.8153	2.4284	1.0862	3.4329	2.1598	3.9023	3.4101
C3	1.3778	2.4524		2.8153	1.4043	2.4284	3.4329	1.0862	3.9023	2.1598	3.4101
C4	2.3674	1.4043	2.8153		2.4278	1.3973	2.1732	3.9015	1.0870	3.4116	2.1528
C5	2.3674	2.8153	1.4043	2.4278		1.3973	3.9015	2.1732	3.4116	1.0870	2.1528
C6	2.7243	2.4284	2.4284	1.3973	1.3973		3.4180	3.4180	2.1586	2.1586	1.0860
H7	2.1635	1.0862	3.4329	2.1732	3.9015	3.4180		4.3243	2.5017	4.9885	4.3142
H8	2.1635	3.4329	1.0862	3.9015	2.1732	3.4180	4.3243		4.9885	2.5017	4.3142
H9	3.3598	2.1598	3.9023	1.0870	3.4116	2.1586	2.5017	4.9885		4.3074	2.4810
H10	3.3598	3.9023	2.1598	3.4116	1.0870	2.1586	4.9885	2.5017	4.3074		2.4810
H11	3.8103	3.4101	3.4101	2.1528	2.1528	1.0860	4.3142	4.3142	2.4810	2.4810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.627	C1	C2	H7	122.380
C1	C3	C5	116.627	C1	C3	H8	122.380
C2	C1	C3	125.745	C2	C4	C6	120.182
C2	C4	H9	119.668	C3	C5	C6	120.182
C3	C5	H10	119.668	C4	C2	H7	120.992
C4	C6	C5	120.636	C4	C6	H11	119.682
C5	C3	H8	120.992	C5	C6	H11	119.682
C6	C4	H9	120.149	C6	C5	H10	120.149

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/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	-0.010
2	C	-0.110
3	C	-0.110
4	C	-0.080
5	C	-0.080
6	C	-0.085
7	H	0.102
8	H	0.102
9	H	0.090
10	H	0.090
11	H	0.089

<r²>	121.614
(<r²>)^1/2	11.028

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅ (phenyl)