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	hartrees
Energy at 0K	-36.802838
Energy at 298.15K	-36.807475
Nuclear repulsion energy	95.232057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3084	6.79
2	A₁	3179	3070	16.56
3	A₁	3143	3036	0.39
4	A₁	1584	1530	1.00
5	A₁	1457	1407	7.65
6	A₁	1158	1118	0.09
7	A₁	1043	1007	12.67
8	A₁	1010	975	0.17
9	A₁	943	911	0.32
10	A₁	587	567	0.91
11	A₂	979	945	0.00
12	A₂	835	807	0.00
13	A₂	390	377	0.00
14	B₁	998	963	0.28
15	B₁	908	877	0.74
16	B₁	736	711	143.14
17	B₁	640	618	5.76
18	B₁	410	396	5.69
19	B₂	3186	3077	25.03
20	B₂	3157	3048	10.47
21	B₂	1636	1580	1.96
22	B₂	1445	1395	5.87
23	B₂	1360	1313	0.62
24	B₂	1286	1242	0.00
25	B₂	1153	1113	0.14
26	B₂	1065	1028	6.40
27	B₂	573	553	0.82

Atom	y (Å)	z (Å)
C1	0.000	1.424
C2	1.249	0.783
C3	-1.249	0.783
C4	1.234	-0.643
C5	-1.234	-0.643
C6	0.000	-1.346
H7	2.191	1.340
H8	-2.191	1.340
H9	2.181	-1.194
H10	-2.181	-1.194
H11	0.000	-2.441

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.4037	1.4037	2.4068	2.4068	2.7697	2.1922	2.1922	3.4068	3.4068	3.8641
C2	1.4037		2.4983	1.4263	2.8633	2.4687	1.0938	3.4845	2.1855	3.9589	3.4574
C3	1.4037	2.4983		2.8633	1.4263	2.4687	3.4845	1.0938	3.9589	2.1855	3.4574
C4	2.4068	1.4263	2.8633		2.4673	1.4200	2.2019	3.9571	1.0956	3.4586	2.1802
C5	2.4068	2.8633	1.4263	2.4673		1.4200	3.9571	2.2019	3.4586	1.0956	2.1802
C6	2.7697	2.4687	2.4687	1.4200	1.4200		3.4662	3.4662	2.1862	2.1862	1.0944
H7	2.1922	1.0938	3.4845	2.2019	3.9571	3.4662		4.3812	2.5339	5.0527	4.3695
H8	2.1922	3.4845	1.0938	3.9571	2.2019	3.4662	4.3812		5.0527	2.5339	4.3695
H9	3.4068	2.1855	3.9589	1.0956	3.4586	2.1862	2.5339	5.0527		4.3617	2.5121
H10	3.4068	3.9589	2.1855	3.4586	1.0956	2.1862	5.0527	2.5339	4.3617		2.5121
H11	3.8641	3.4574	3.4574	2.1802	2.1802	1.0944	4.3695	4.3695	2.5121	2.5121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.518	C1	C2	H7	122.257
C1	C3	C5	116.518	C1	C3	H8	122.257
C2	C1	C3	125.722	C2	C4	C6	120.303
C2	C4	H9	119.555	C3	C5	C6	120.303
C3	C5	H10	119.555	C4	C2	H7	121.225
C4	C6	C5	120.637	C4	C6	H11	119.682
C5	C3	H8	121.225	C5	C6	H11	119.682
C6	C4	H9	120.142	C6	C5	H10	120.142

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/CEP-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	-0.054
2	C	-0.291
3	C	-0.291
4	C	-0.295
5	C	-0.295
6	C	-0.242
7	H	0.304
8	H	0.304
9	H	0.286
10	H	0.286
11	H	0.290

<r²>	100.702
(<r²>)^1/2	10.035

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)