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	hartrees
Energy at 0K	-231.485110
Energy at 298.15K	-231.489758
HF Energy	-231.485110
Nuclear repulsion energy	194.315726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3090	12.76
2	A₁	3122	3074	4.35
3	A₁	3104	3057	2.11
4	A₁	1530	1507	1.28
5	A₁	1435	1413	6.01
6	A₁	1150	1132	0.13
7	A₁	1029	1014	7.97
8	A₁	998	983	0.37
9	A₁	971	956	1.78
10	A₁	606	597	2.13
11	A₂	935	921	0.00
12	A₂	783	771	0.00
13	A₂	384	378	0.00
14	B₁	962	947	0.23
15	B₁	867	854	0.28
16	B₁	697	686	71.81
17	B₁	650	640	19.14
18	B₁	413	406	6.25
19	B₂	3124	3077	31.07
20	B₂	3110	3062	2.46
21	B₂	1587	1563	1.46
22	B₂	1431	1409	4.39
23	B₂	1317	1297	0.77
24	B₂	1275	1256	0.16
25	B₂	1151	1134	0.16
26	B₂	1050	1034	3.60
27	B₂	586	577	0.54

Atom	y (Å)	z (Å)
C1	0.000	1.397
C2	1.225	0.773
C3	-1.225	0.773
C4	1.214	-0.633
C5	-1.214	-0.633
C6	0.000	-1.324
H7	2.162	1.322
H8	-2.162	1.322
H9	2.155	-1.178
H10	-2.155	-1.178
H11	0.000	-2.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3751	1.3751	2.3655	2.3655	2.7210	2.1638	2.1638	3.3576	3.3576	3.8070
C2	1.3751		2.4500	1.4056	2.8149	2.4280	1.0866	3.4318	2.1605	3.9020	3.4099
C3	1.3751	2.4500		2.8149	1.4056	2.4280	3.4318	1.0866	3.9020	2.1605	3.4099
C4	2.3655	1.4056	2.8149		2.4276	1.3966	2.1730	3.9014	1.0871	3.4122	2.1517
C5	2.3655	2.8149	1.4056	2.4276		1.3966	3.9014	2.1730	3.4122	1.0871	2.1517
C6	2.7210	2.4280	2.4280	1.3966	1.3966		3.4170	3.4170	2.1595	2.1595	1.0860
H7	2.1638	1.0866	3.4318	2.1730	3.9014	3.4170		4.3250	2.4997	4.9886	4.3129
H8	2.1638	3.4318	1.0866	3.9014	2.1730	3.4170	4.3250		4.9886	2.4997	4.3129
H9	3.3576	2.1605	3.9020	1.0871	3.4122	2.1595	2.4997	4.9886		4.3092	2.4819
H10	3.3576	3.9020	2.1605	3.4122	1.0871	2.1595	4.9886	2.4997	4.3092		2.4819
H11	3.8070	3.4099	3.4099	2.1517	2.1517	1.0860	4.3129	4.3129	2.4819	2.4819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.565	C1	C2	H7	122.609
C1	C3	C5	116.565	C1	C3	H8	122.609
C2	C1	C3	125.957	C2	C4	C6	120.097
C2	C4	H9	119.617	C3	C5	C6	120.097
C3	C5	H10	119.617	C4	C2	H7	120.826
C4	C6	C5	120.717	C4	C6	H11	119.641
C5	C3	H8	120.826	C5	C6	H11	119.641
C6	C4	H9	120.286	C6	C5	H10	120.286

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B97D3/aug-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	-0.476
2	C	-0.160
3	C	-0.160
4	C	-0.267
5	C	-0.267
6	C	-0.368
7	H	0.333
8	H	0.333
9	H	0.311
10	H	0.311
11	H	0.410

<r²>	122.150
(<r²>)^1/2	11.052

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)