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	hartrees
Energy at 0K	-231.503937
Energy at 298.15K	-231.508694
Nuclear repulsion energy	194.731727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3074	8.61
2	A₁	3230	3063	8.96
3	A₁	3210	3044	1.01
4	A₁	1622	1538	0.44
5	A₁	1503	1425	8.24
6	A₁	1194	1132	0.08
7	A₁	1071	1016	8.28
8	A₁	1039	985	0.15
9	A₁	988	937	1.22
10	A₁	617	585	1.52
11	A₂	970	919	0.00
12	A₂	829	786	0.00
13	A₂	404	383	0.00
14	B₁	999	947	0.15
15	B₁	899	853	0.46
16	B₁	728	691	67.92
17	B₁	681	645	15.33
18	B₁	431	409	4.35
19	B₂	3233	3066	22.61
20	B₂	3216	3050	6.05
21	B₂	1677	1590	1.90
22	B₂	1490	1413	6.34
23	B₂	1372	1301	0.25
24	B₂	1327	1258	0.05
25	B₂	1193	1131	0.22
26	B₂	1095	1039	3.68
27	B₂	600	569	0.55

Atom	y (Å)	z (Å)
C1	0.000	1.396
C2	1.223	0.769
C3	-1.223	0.769
C4	1.211	-0.630
C5	-1.211	-0.630
C6	0.000	-1.320
H7	2.158	1.321
H8	-2.158	1.321
H9	2.149	-1.177
H10	-2.149	-1.177
H11	0.000	-2.406

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3745	1.3745	2.3605	2.3605	2.7163	2.1590	2.1590	3.3526	3.3526	3.8015
C2	1.3745		2.4466	1.3996	2.8077	2.4213	1.0854	3.4258	2.1553	3.8939	3.4022
C3	1.3745	2.4466		2.8077	1.3996	2.4213	3.4258	1.0854	3.8939	2.1553	3.4022
C4	2.3605	1.3996	2.8077		2.4214	1.3935	2.1693	3.8930	1.0862	3.4042	2.1487
C5	2.3605	2.8077	1.3996	2.4214		1.3935	3.8930	2.1693	3.4042	1.0862	2.1487
C6	2.7163	2.4213	2.4213	1.3935	1.3935		3.4109	3.4109	2.1541	2.1541	1.0852
H7	2.1590	1.0854	3.4258	2.1693	3.8930	3.4109		4.3154	2.4984	4.9792	4.3064
H8	2.1590	3.4258	1.0854	3.8930	2.1693	3.4109	4.3154		4.9792	2.4984	4.3064
H9	3.3526	2.1553	3.8939	1.0862	3.4042	2.1541	2.4984	4.9792		4.2986	2.4756
H10	3.3526	3.8939	2.1553	3.4042	1.0862	2.1541	4.9792	2.4984	4.2986		2.4756
H11	3.8015	3.4022	3.4022	2.1487	2.1487	1.0852	4.3064	4.3064	2.4756	2.4756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.614	C1	C2	H7	122.290
C1	C3	C5	116.614	C1	C3	H8	122.290
C2	C1	C3	125.741	C2	C4	C6	120.195
C2	C4	H9	119.704	C3	C5	C6	120.195
C3	C5	H10	119.704	C4	C2	H7	121.096
C4	C6	C5	120.642	C4	C6	H11	119.679
C5	C3	H8	121.096	C5	C6	H11	119.679
C6	C4	H9	120.102	C6	C5	H10	120.102

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: mPW1PW91/6-31G*

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	0.025
2	C	-0.211
3	C	-0.211
4	C	-0.162
5	C	-0.162
6	C	-0.168
7	H	0.184
8	H	0.184
9	H	0.174
10	H	0.174
11	H	0.173

<r²>	120.927
(<r²>)^1/2	10.997

All results from a given calculation for C6H5 (phenyl)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)