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	hartrees
Energy at 0K	-231.639225
Energy at 298.15K	-231.643963
HF Energy	-231.639225
Nuclear repulsion energy	194.892302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3083	9.26
2	A₁	3180	3070	3.93
3	A₁	3164	3054	0.82
4	A₁	1573	1519	0.74
5	A₁	1476	1425	9.06
6	A₁	1180	1139	0.08
7	A₁	1053	1016	9.71
8	A₁	1018	983	0.33
9	A₁	994	959	1.22
10	A₁	623	602	1.40
11	A₂	952	919	0.00
12	A₂	812	784	0.00
13	A₂	398	384	0.00
14	B₁	965	931	0.13
15	B₁	889	858	0.40
16	B₁	718	693	92.59
17	B₁	637	615	9.50
18	B₁	426	412	6.55
19	B₂	3183	3073	19.53
20	B₂	3169	3059	2.81
21	B₂	1629	1573	2.15
22	B₂	1468	1417	5.98
23	B₂	1328	1282	0.11
24	B₂	1305	1260	0.35
25	B₂	1182	1141	0.15
26	B₂	1075	1038	4.35
27	B₂	605	584	0.62

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	1.222	0.770
C3	-1.222	0.770
C4	1.210	-0.630
C5	-1.210	-0.630
C6	0.000	-1.320
H7	2.155	1.320
H8	-2.155	1.320
H9	2.148	-1.174
H10	-2.148	-1.174
H11	0.000	-2.403

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3716	1.3716	2.3580	2.3580	2.7135	2.1561	2.1561	3.3476	3.3476	3.7965
C2	1.3716		2.4434	1.4004	2.8063	2.4209	1.0834	3.4211	2.1536	3.8902	3.4001
C3	1.3716	2.4434		2.8063	1.4004	2.4209	3.4211	1.0834	3.8902	2.1536	3.4001
C4	2.3580	1.4004	2.8063		2.4204	1.3929	2.1675	3.8896	1.0840	3.4018	2.1464
C5	2.3580	2.8063	1.4004	2.4204		1.3929	3.8896	2.1675	3.4018	1.0840	2.1464
C6	2.7135	2.4209	2.4209	1.3929	1.3929		3.4081	3.4081	2.1527	2.1527	1.0831
H7	2.1561	1.0834	3.4211	2.1675	3.8896	3.4081		4.3097	2.4947	4.9736	4.3021
H8	2.1561	3.4211	1.0834	3.8896	2.1675	3.4081	4.3097		4.9736	2.4947	4.3021
H9	3.3476	2.1536	3.8902	1.0840	3.4018	2.1527	2.4947	4.9736		4.2956	2.4745
H10	3.3476	3.8902	2.1536	3.4018	1.0840	2.1527	4.9736	2.4947	4.2956		2.4745
H11	3.7965	3.4001	3.4001	2.1464	2.1464	1.0831	4.3021	4.3021	2.4745	2.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.565	C1	C2	H7	122.430
C1	C3	C5	116.565	C1	C3	H8	122.430
C2	C1	C3	125.927	C2	C4	C6	120.149
C2	C4	H9	119.648	C3	C5	C6	120.149
C3	C5	H10	119.648	C4	C2	H7	121.006
C4	C6	C5	120.645	C4	C6	H11	119.677
C5	C3	H8	121.006	C5	C6	H11	119.677
C6	C4	H9	120.203	C6	C5	H10	120.203

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/TZVP

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	0.029
2	C	-0.160
3	C	-0.160
4	C	-0.111
5	C	-0.111
6	C	-0.112
7	H	0.134
8	H	0.134
9	H	0.118
10	H	0.118
11	H	0.120

<r²>	121.598
(<r²>)^1/2	11.027

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₅ (phenyl)