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	hartrees
Energy at 0K	-228.783315
Energy at 298.15K	-228.788300
Nuclear repulsion energy	194.152409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3382	3053	4.46
2	A₁	3366	3038	17.04
3	A₁	3349	3022	0.01
4	A₁	1619	1462	4.26
5	A₁	1576	1423	10.34
6	A₁	1249	1127	0.00
7	A₁	1113	1005	0.09
8	A₁	1059	956	4.14
9	A₁	979	884	0.09
10	A₁	668	603	0.47
11	A₂	1050	948	0.00
12	A₂	882	796	0.00
13	A₂	414	374	0.00
14	B₁	1088	982	0.02
15	B₁	963	869	1.90
16	B₁	784	707	100.77
17	B₁	714	645	29.91
18	B₁	446	402	3.10
19	B₂	3374	3045	26.34
20	B₂	3357	3030	1.98
21	B₂	1639	1480	2.37
22	B₂	1569	1416	6.11
23	B₂	1413	1276	1.53
24	B₂	1373	1239	0.01
25	B₂	1271	1147	0.10
26	B₂	1106	998	0.85
27	B₂	667	602	0.22

Atom	y (Å)	z (Å)
C1	0.000	1.415
C2	1.227	0.768
C3	-1.227	0.768
C4	1.217	-0.635
C5	-1.217	-0.635
C6	0.000	-1.327
H7	2.150	1.313
H8	-2.150	1.313
H9	2.142	-1.177
H10	-2.142	-1.177
H11	0.000	-2.399

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3873	1.3873	2.3837	2.3837	2.7418	2.1519	2.1519	3.3623	3.3623	3.8139
C2	1.3873		2.4544	1.4025	2.8182	2.4278	1.0714	3.4204	2.1490	3.8902	3.3964
C3	1.3873	2.4544		2.8182	1.4025	2.4278	3.4204	1.0714	3.8902	2.1490	3.3964
C4	2.3837	1.4025	2.8182		2.4344	1.4003	2.1593	3.8895	1.0721	3.4028	2.1435
C5	2.3837	2.8182	1.4025	2.4344		1.4003	3.8895	2.1593	3.4028	1.0721	2.1435
C6	2.7418	2.4278	2.4278	1.4003	1.4003		3.4044	3.4044	2.1474	2.1474	1.0721
H7	2.1519	1.0714	3.4204	2.1593	3.8895	3.4044		4.2990	2.4897	4.9615	4.2895
H8	2.1519	3.4204	1.0714	3.8895	2.1593	3.4044	4.2990		4.9615	2.4897	4.2895
H9	3.3623	2.1490	3.8902	1.0721	3.4028	2.1474	2.4897	4.9615		4.2843	2.4664
H10	3.3623	3.8902	2.1490	3.4028	1.0721	2.1474	4.9615	2.4897	4.2843		2.4664
H11	3.8139	3.3964	3.3964	2.1435	2.1435	1.0721	4.2895	4.2895	2.4664	2.4664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.391	C1	C2	H7	121.617
C1	C3	C5	117.391	C1	C3	H8	121.617
C2	C1	C3	124.403	C2	C4	C6	120.039
C2	C4	H9	119.963	C3	C5	C6	120.039
C3	C5	H10	119.963	C4	C2	H7	120.993
C4	C6	C5	120.738	C4	C6	H11	119.631
C5	C3	H8	120.993	C5	C6	H11	119.631
C6	C4	H9	119.998	C6	C5	H10	119.998

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: HF/3-21G*

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	0.046
2	C	-0.284
3	C	-0.284
4	C	-0.231
5	C	-0.231
6	C	-0.239
7	H	0.250
8	H	0.250
9	H	0.241
10	H	0.241
11	H	0.239

<r²>	122.331
(<r²>)^1/2	11.060

All results from a given calculation for C6H5 (phenyl)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)