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	hartrees
Energy at 0K	-36.768924
Energy at 298.15K	-36.773722
Nuclear repulsion energy	95.516917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3099	9.09
2	A₁	3165	3084	26.49
3	A₁	3138	3058	0.77
4	A₁	1556	1517	0.91
5	A₁	1455	1418	11.59
6	A₁	1181	1151	0.06
7	A₁	1035	1009	8.52
8	A₁	988	963	0.82
9	A₁	983	958	0.79
10	A₁	613	598	1.09
11	A₂	988	962	0.00
12	A₂	844	822	0.00
13	A₂	403	393	0.00
14	B₁	1013	987	0.36
15	B₁	918	895	0.77
16	B₁	741	722	109.35
17	B₁	665	648	11.74
18	B₁	429	418	6.11
19	B₂	3171	3090	43.94
20	B₂	3148	3067	11.45
21	B₂	1602	1561	2.12
22	B₂	1442	1405	6.91
23	B₂	1324	1290	0.06
24	B₂	1303	1270	0.15
25	B₂	1184	1154	0.29
26	B₂	1064	1037	4.30
27	B₂	600	585	0.50

Atom	y (Å)	z (Å)
C1	0.000	1.423
C2	1.245	0.781
C3	-1.245	0.781
C4	1.231	-0.642
C5	-1.231	-0.642
C6	0.000	-1.343
H7	2.181	1.334
H8	-2.181	1.334
H9	2.172	-1.190
H10	-2.172	-1.190
H11	0.000	-2.431

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4007	1.4007	2.4042	2.4042	2.7654	2.1829	2.1829	3.3978	3.3978	3.8533
C2	1.4007		2.4898	1.4231	2.8559	2.4615	1.0872	3.4702	2.1781	3.9447	3.4442
C3	1.4007	2.4898		2.8559	1.4231	2.4615	3.4702	1.0872	3.9447	2.1781	3.4442
C4	2.4042	1.4231	2.8559		2.4624	1.4165	2.1923	3.9430	1.0888	3.4472	2.1712
C5	2.4042	2.8559	1.4231	2.4624		1.4165	3.9430	2.1923	3.4472	1.0888	2.1712
C6	2.7654	2.4615	2.4615	1.4165	1.4165		3.4525	3.4525	2.1775	2.1775	1.0879
H7	2.1829	1.0872	3.4702	2.1923	3.9430	3.4525		4.3621	2.5237	5.0318	4.3504
H8	2.1829	3.4702	1.0872	3.9430	2.1923	3.4525	4.3621		5.0318	2.5237	4.3504
H9	3.3978	2.1781	3.9447	1.0888	3.4472	2.1775	2.5237	5.0318		4.3444	2.5015
H10	3.3978	3.9447	2.1781	3.4472	1.0888	2.1775	5.0318	2.5237	4.3444		2.5015
H11	3.8533	3.4442	3.4442	2.1712	2.1712	1.0879	4.3504	4.3504	2.5015	2.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.730	C1	C2	H7	122.157
C1	C3	C5	116.730	C1	C3	H8	122.157
C2	C1	C3	125.440	C2	C4	C6	120.185
C2	C4	H9	119.657	C3	C5	C6	120.185
C3	C5	H10	119.657	C4	C2	H7	121.113
C4	C6	C5	120.729	C4	C6	H11	119.636
C5	C3	H8	121.113	C5	C6	H11	119.636
C6	C4	H9	120.158	C6	C5	H10	120.158

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/CEP-121G

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	-0.034
2	C	-0.175
3	C	-0.175
4	C	-0.135
5	C	-0.135
6	C	-0.133
7	H	0.164
8	H	0.164
9	H	0.152
10	H	0.152
11	H	0.155

<r²>	100.783
(<r²>)^1/2	10.039

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)