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	hartrees
Energy at 0K	-231.644109
Energy at 298.15K	-231.648899
HF Energy	-231.644109
Nuclear repulsion energy	195.077639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3082	10.37
2	A₁	3175	3069	4.40
3	A₁	3157	3052	0.98
4	A₁	1575	1523	0.59
5	A₁	1476	1427	8.66
6	A₁	1178	1139	0.08
7	A₁	1052	1017	7.93
8	A₁	1019	985	0.28
9	A₁	995	962	1.43
10	A₁	622	601	1.69
11	A₂	973	940	0.00
12	A₂	819	792	0.00
13	A₂	403	390	0.00
14	B₁	1001	968	0.17
15	B₁	899	869	0.42
16	B₁	726	702	65.28
17	B₁	679	656	24.02
18	B₁	429	415	6.21
19	B₂	3178	3072	21.68
20	B₂	3163	3057	3.44
21	B₂	1630	1576	2.09
22	B₂	1469	1420	5.96
23	B₂	1328	1283	0.09
24	B₂	1306	1262	0.42
25	B₂	1178	1139	0.16
26	B₂	1075	1039	3.45
27	B₂	602	582	0.58

Atom	y (Å)	z (Å)
C1	0.000	1.392
C2	1.221	0.769
C3	-1.221	0.769
C4	1.209	-0.630
C5	-1.209	-0.630
C6	0.000	-1.319
H7	2.153	1.319
H8	-2.153	1.319
H9	2.145	-1.173
H10	-2.145	-1.173
H11	0.000	-2.400

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3706	1.3706	2.3555	2.3555	2.7101	2.1545	2.1545	3.3440	3.3440	3.7918
C2	1.3706		2.4422	1.3991	2.8041	2.4186	1.0820	3.4187	2.1513	3.8868	3.3965
C3	1.3706	2.4422		2.8041	1.3991	2.4186	3.4187	1.0820	3.8868	2.1513	3.3965
C4	2.3555	1.3991	2.8041		2.4182	1.3915	2.1650	3.8860	1.0827	3.3983	2.1439
C5	2.3555	2.8041	1.3991	2.4182		1.3915	3.8860	2.1650	3.3983	1.0827	2.1439
C6	2.7101	2.4186	2.4186	1.3915	1.3915		3.4045	3.4045	2.1504	2.1504	1.0817
H7	2.1545	1.0820	3.4187	2.1650	3.8860	3.4045		4.3064	2.4919	4.9688	4.2971
H8	2.1545	3.4187	1.0820	3.8860	2.1650	3.4045	4.3064		4.9688	2.4919	4.2971
H9	3.3440	2.1513	3.8868	1.0827	3.3983	2.1504	2.4919	4.9688		4.2910	2.4715
H10	3.3440	3.8868	2.1513	3.3983	1.0827	2.1504	4.9688	2.4919	4.2910		2.4715
H11	3.7918	3.3965	3.3965	2.1439	2.1439	1.0817	4.2971	4.2971	2.4715	2.4715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.519	C1	C2	H7	122.477
C1	C3	C5	116.519	C1	C3	H8	122.477
C2	C1	C3	125.980	C2	C4	C6	120.156
C2	C4	H9	119.644	C3	C5	C6	120.156
C3	C5	H10	119.644	C4	C2	H7	121.004
C4	C6	C5	120.669	C4	C6	H11	119.665
C5	C3	H8	121.004	C5	C6	H11	119.665
C6	C4	H9	120.200	C6	C5	H10	120.200

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYPultrafine/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	0.001
2	C	-0.134
3	C	-0.134
4	C	-0.102
5	C	-0.102
6	C	-0.105
7	H	0.122
8	H	0.122
9	H	0.111
10	H	0.111
11	H	0.109

	x	y	z
x	4.952	0.000	0.000
y	0.000	11.534	0.004
z	0.000	0.004	10.764

<r²>	121.284
(<r²>)^1/2	11.013

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)