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	hartrees
Energy at 0K	-231.402474
Energy at 298.15K	-231.407061
HF Energy	-231.402474
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3085	15.62
2	A₁	3133	3071	12.21
3	A₁	3112	3051	2.89
4	A₁	1554	1523	0.49
5	A₁	1455	1426	5.28
6	A₁	1164	1141	0.14
7	A₁	1039	1019	6.85
8	A₁	1003	984	0.08
9	A₁	965	946	1.98
10	A₁	606	594	2.18
11	A₂	915	897	0.00
12	A₂	779	764	0.00
13	A₂	386	378	0.00
14	B₁	944	926	0.21
15	B₁	854	837	0.20
16	B₁	693	680	60.60
17	B₁	648	635	10.30
18	B₁	413	405	4.43
19	B₂	3135	3073	44.40
20	B₂	3119	3058	6.52
21	B₂	1608	1576	1.40
22	B₂	1445	1417	4.99
23	B₂	1339	1313	0.67
24	B₂	1290	1265	0.14
25	B₂	1165	1142	0.29
26	B₂	1061	1040	2.82
27	B₂	587	575	0.53

Atom	y (Å)	z (Å)
C1	0.000	1.406
C2	1.230	0.775
C3	-1.230	0.775
C4	1.219	-0.636
C5	-1.219	-0.636
C6	0.000	-1.330
H7	2.172	1.327
H8	-2.172	1.327
H9	2.163	-1.183
H10	-2.163	-1.183
H11	0.000	-2.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3825	1.3825	2.3780	2.3780	2.7363	2.1732	2.1732	3.3744	3.3744	3.8272
C2	1.3825		2.4599	1.4107	2.8258	2.4380	1.0914	3.4461	2.1694	3.9179	3.4244
C3	1.3825	2.4599		2.8258	1.4107	2.4380	3.4461	1.0914	3.9179	2.1694	3.4244
C4	2.3780	1.4107	2.8258		2.4372	1.4025	2.1814	3.9172	1.0921	3.4261	2.1614
C5	2.3780	2.8258	1.4107	2.4372		1.4025	3.9172	2.1814	3.4261	1.0921	2.1614
C6	2.7363	2.4380	2.4380	1.4025	1.4025		3.4312	3.4312	2.1684	2.1684	1.0909
H7	2.1732	1.0914	3.4461	2.1814	3.9172	3.4312		4.3434	2.5098	5.0093	4.3312
H8	2.1732	3.4461	1.0914	3.9172	2.1814	3.4312	4.3434		5.0093	2.5098	4.3312
H9	3.3744	2.1694	3.9179	1.0921	3.4261	2.1684	2.5098	5.0093		4.3269	2.4924
H10	3.3744	3.9179	2.1694	3.4261	1.0921	2.1684	5.0093	2.5098	4.3269		2.4924
H11	3.8272	3.4244	3.4244	2.1614	2.1614	1.0909	4.3312	4.3312	2.4924	2.4924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.311	C1	C2	H7	122.466
C1	C3	C5	116.311	C1	C3	H8	122.466
C2	C1	C3	126.377	C2	C4	C6	120.090
C2	C4	H9	119.957	C3	C5	C6	120.090
C3	C5	H10	119.957	C4	C2	H7	121.223
C4	C6	C5	120.821	C4	C6	H11	119.589
C5	C3	H8	121.223	C5	C6	H11	119.589
C6	C4	H9	119.953	C6	C5	H10	119.953

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B97D3/6-31G*

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	0.022
2	C	-0.172
3	C	-0.172
4	C	-0.130
5	C	-0.130
6	C	-0.133
7	H	0.148
8	H	0.148
9	H	0.140
10	H	0.140
11	H	0.139

<r²>	122.329
(<r²>)^1/2	11.060

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)