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	hartrees
Energy at 0K	-231.421835
Energy at 298.15K	-231.426686
Nuclear repulsion energy	193.906248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3101	6.40
2	A₁	3223	3086	15.22
3	A₁	3201	3065	0.54
4	A₁	1604	1536	0.49
5	A₁	1503	1440	11.93
6	A₁	1212	1161	0.09
7	A₁	1071	1026	8.08
8	A₁	1032	988	0.06
9	A₁	1015	972	1.36
10	A₁	635	608	1.23
11	A₂	993	951	0.00
12	A₂	846	810	0.00
13	A₂	409	392	0.00
14	B₁	1025	982	0.24
15	B₁	921	882	1.01
16	B₁	745	713	80.20
17	B₁	693	663	28.44
18	B₁	439	420	5.25
19	B₂	3228	3091	26.99
20	B₂	3209	3073	6.44
21	B₂	1659	1589	2.15
22	B₂	1492	1429	7.50
23	B₂	1376	1318	0.15
24	B₂	1342	1285	0.23
25	B₂	1217	1165	0.29
26	B₂	1099	1053	3.63
27	B₂	618	592	0.41

Atom	y (Å)	z (Å)
C1	0.000	1.405
C2	1.228	0.772
C3	-1.228	0.772
C4	1.217	-0.634
C5	-1.217	-0.634
C6	0.000	-1.327
H7	2.163	1.323
H8	-2.163	1.323
H9	2.156	-1.180
H10	-2.156	-1.180
H11	0.000	-2.412

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3819	1.3819	2.3749	2.3749	2.7321	2.1645	2.1645	3.3663	3.3663	3.8176
C2	1.3819		2.4564	1.4062	2.8204	2.4317	1.0852	3.4357	2.1612	3.9067	3.4129
C3	1.3819	2.4564		2.8204	1.4062	2.4317	3.4357	1.0852	3.9067	2.1612	3.4129
C4	2.3749	1.4062	2.8204		2.4332	1.3999	2.1742	3.9055	1.0863	3.4163	2.1545
C5	2.3749	2.8204	1.4062	2.4332		1.3999	3.9055	2.1742	3.4163	1.0863	2.1545
C6	2.7321	2.4317	2.4317	1.3999	1.3999		3.4206	3.4206	2.1608	2.1608	1.0855
H7	2.1645	1.0852	3.4357	2.1742	3.9055	3.4206		4.3259	2.5033	4.9918	4.3165
H8	2.1645	3.4357	1.0852	3.9055	2.1742	3.4206	4.3259		4.9918	2.5033	4.3165
H9	3.3663	2.1612	3.9067	1.0863	3.4163	2.1608	2.5033	4.9918		4.3116	2.4831
H10	3.3663	3.9067	2.1612	3.4163	1.0863	2.1608	4.9918	2.5033	4.3116		2.4831
H11	3.8176	3.4129	3.4129	2.1545	2.1545	1.0855	4.3165	4.3165	2.4831	2.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.809	C1	C2	H7	122.187
C1	C3	C5	116.809	C1	C3	H8	122.187
C2	C1	C3	125.438	C2	C4	C6	120.122
C2	C4	H9	119.694	C3	C5	C6	120.122
C3	C5	H10	119.694	C4	C2	H7	121.004
C4	C6	C5	120.701	C4	C6	H11	119.649
C5	C3	H8	121.004	C5	C6	H11	119.649
C6	C4	H9	120.185	C6	C5	H10	120.185

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3PW91/6-31G

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	0.048
2	C	-0.219
3	C	-0.219
4	C	-0.152
5	C	-0.152
6	C	-0.161
7	H	0.179
8	H	0.179
9	H	0.166
10	H	0.166
11	H	0.165

<r²>	121.963
(<r²>)^1/2	11.044

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)