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	hartrees
Energy at 0K	-231.550624
Energy at 298.15K	-231.555441
HF Energy	-231.550624
Nuclear repulsion energy	195.507764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3083	9.64
2	A₁	3210	3068	4.04
3	A₁	3192	3052	0.69
4	A₁	1608	1537	0.72
5	A₁	1492	1427	9.74
6	A₁	1191	1138	0.05
7	A₁	1062	1015	9.02
8	A₁	1033	987	0.23
9	A₁	997	954	1.00
10	A₁	623	596	1.48
11	A₂	990	947	0.00
12	A₂	831	794	0.00
13	A₂	404	386	0.00
14	B₁	1015	970	0.07
15	B₁	907	867	0.81
16	B₁	728	696	58.19
17	B₁	685	654	36.82
18	B₁	430	411	6.08
19	B₂	3213	3072	18.94
20	B₂	3198	3057	2.00
21	B₂	1662	1588	2.36
22	B₂	1475	1410	6.37
23	B₂	1331	1272	0.06
24	B₂	1313	1256	0.25
25	B₂	1181	1129	0.14
26	B₂	1085	1038	4.02
27	B₂	602	576	0.62

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	1.219	0.768
C3	-1.219	0.768
C4	1.205	-0.628
C5	-1.205	-0.628
C6	0.000	-1.312
H7	2.147	1.321
H8	-2.147	1.321
H9	2.138	-1.177
H10	-2.138	-1.177
H11	0.000	-2.393

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3656	1.3656	2.3446	2.3446	2.6949	2.1479	2.1479	3.3351	3.3351	3.7759
C2	1.3656		2.4382	1.3956	2.7974	2.4104	1.0804	3.4113	2.1506	3.8793	3.3874
C3	1.3656	2.4382		2.7974	1.3956	2.4104	3.4113	1.0804	3.8793	2.1506	3.3874
C4	2.3446	1.3956	2.7974		2.4108	1.3859	2.1645	3.8777	1.0819	3.3877	2.1372
C5	2.3446	2.7974	1.3956	2.4108		1.3859	3.8777	2.1645	3.3877	1.0819	2.1372
C6	2.6949	2.4104	2.4104	1.3859	1.3859		3.3973	3.3973	2.1418	2.1418	1.0810
H7	2.1479	1.0804	3.4113	2.1645	3.8777	3.3973		4.2941	2.4980	4.9596	4.2898
H8	2.1479	3.4113	1.0804	3.8777	2.1645	3.3973	4.2941		4.9596	2.4980	4.2898
H9	3.3351	2.1506	3.8793	1.0819	3.3877	2.1418	2.4980	4.9596		4.2751	2.4592
H10	3.3351	3.8793	2.1506	3.3877	1.0819	2.1418	4.9596	2.4980	4.2751		2.4592
H11	3.7759	3.3874	3.3874	2.1372	2.1372	1.0810	4.2898	4.2898	2.4592	2.4592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.224	C1	C2	H7	122.405
C1	C3	C5	116.224	C1	C3	H8	122.405
C2	C1	C3	126.428	C2	C4	C6	120.131
C2	C4	H9	119.936	C3	C5	C6	120.131
C3	C5	H10	119.936	C4	C2	H7	121.371
C4	C6	C5	120.862	C4	C6	H11	119.569
C5	C3	H8	121.371	C5	C6	H11	119.569
C6	C4	H9	119.933	C6	C5	H10	119.933

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.009
2	C	-0.133
3	C	-0.133
4	C	-0.112
5	C	-0.112
6	C	-0.118
7	H	0.127
8	H	0.127
9	H	0.121
10	H	0.121
11	H	0.120

<r²>	120.578
(<r²>)^1/2	10.981

All results from a given calculation for C6H5 (phenyl)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)