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	hartrees
Energy at 0K	-229.972423
Energy at 298.15K	-229.977648
Nuclear repulsion energy	195.385374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3396	3041	1.48
2	A₁	3380	3027	27.87
3	A₁	3355	3003	0.01
4	A₁	1753	1570	0.33
5	A₁	1639	1467	16.06
6	A₁	1301	1165	0.00
7	A₁	1140	1021	5.59
8	A₁	1112	996	2.14
9	A₁	1093	979	0.00
10	A₁	687	616	0.72
11	A₂	1137	1018	0.00
12	A₂	971	869	0.00
13	A₂	463	415	0.00
14	B₁	1172	1049	0.31
15	B₁	1043	933	1.90
16	B₁	833	746	95.14
17	B₁	771	690	36.07
18	B₁	486	435	5.16
19	B₂	3391	3036	27.97
20	B₂	3365	3013	10.74
21	B₂	1787	1600	3.38
22	B₂	1609	1441	8.69
23	B₂	1454	1302	0.34
24	B₂	1376	1232	0.02
25	B₂	1278	1144	0.61
26	B₂	1172	1049	3.06
27	B₂	678	607	0.37

Atom	y (Å)	z (Å)
C1	0.000	1.401
C2	1.220	0.764
C3	-1.220	0.764
C4	1.208	-0.629
C5	-1.208	-0.629
C6	0.000	-1.318
H7	2.140	1.312
H8	-2.140	1.312
H9	2.134	-1.171
H10	-2.134	-1.171
H11	0.000	-2.391

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3760	1.3760	2.3622	2.3622	2.7192	2.1422	2.1422	3.3421	3.3421	3.7921
C2	1.3760		2.4391	1.3929	2.7984	2.4128	1.0718	3.4044	2.1400	3.8716	3.3822
C3	1.3760	2.4391		2.7984	1.3929	2.4128	3.4044	1.0718	3.8716	2.1400	3.3822
C4	2.3622	1.3929	2.7984		2.4151	1.3903	2.1538	3.8701	1.0733	3.3852	2.1359
C5	2.3622	2.7984	1.3929	2.4151		1.3903	3.8701	2.1538	3.3852	1.0733	2.1359
C6	2.7192	2.4128	2.4128	1.3903	1.3903		3.3911	3.3911	2.1390	2.1390	1.0729
H7	2.1422	1.0718	3.4044	2.1538	3.8701	3.3911		4.2808	2.4833	4.9434	4.2772
H8	2.1422	3.4044	1.0718	3.8701	2.1538	3.3911	4.2808		4.9434	2.4833	4.2772
H9	3.3421	2.1400	3.8716	1.0733	3.3852	2.1390	2.4833	4.9434		4.2680	2.4581
H10	3.3421	3.8716	2.1400	3.3852	1.0733	2.1390	4.9434	2.4833	4.2680		2.4581
H11	3.7921	3.3822	3.3822	2.1359	2.1359	1.0729	4.2772	4.2772	2.4581	2.4581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.098	C1	C2	H7	121.632
C1	C3	C5	117.098	C1	C3	H8	121.632
C2	C1	C3	124.818	C2	C4	C6	120.200
C2	C4	H9	119.833	C3	C5	C6	120.200
C3	C5	H10	119.833	C4	C2	H7	121.270
C4	C6	C5	120.586	C4	C6	H11	119.707
C5	C3	H8	121.270	C5	C6	H11	119.707
C6	C4	H9	119.967	C6	C5	H10	119.967

All results from a given calculation for C₆H₅ (phenyl)

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	0.043
2	C	-0.245
3	C	-0.245
4	C	-0.188
5	C	-0.188
6	C	-0.205
7	H	0.211
8	H	0.211
9	H	0.203
10	H	0.203
11	H	0.201

<r²>	120.947
(<r²>)^1/2	10.998

All results from a given calculation for C6H5 (phenyl)

using model chemistry: ROHF/6-31G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)