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	hartrees
Energy at 0K	-230.199251
Energy at 298.15K	-230.204113
Nuclear repulsion energy	194.220362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3102	4.09
2	A₁	3212	3087	6.47
3	A₁	3194	3070	0.34
4	A₁	1574	1513	0.05
5	A₁	1496	1438	16.11
6	A₁	1214	1167	0.06
7	A₁	1061	1020	7.59
8	A₁	1026	986	1.76
9	A₁	1024	984	0.43
10	A₁	642	617	1.02
11	A₂	992	954	0.00
12	A₂	838	805	0.00
13	A₂	409	393	0.00
14	B₁	1025	985	0.25
15	B₁	917	882	1.65
16	B₁	744	715	71.49
17	B₁	698	671	52.71
18	B₁	437	420	5.40
19	B₂	3217	3092	13.58
20	B₂	3200	3076	2.49
21	B₂	1628	1564	2.85
22	B₂	1488	1430	9.44
23	B₂	1355	1302	0.05
24	B₂	1316	1265	0.65
25	B₂	1224	1176	0.26
26	B₂	1088	1046	3.35
27	B₂	626	602	0.37

Atom	y (Å)	z (Å)
C1	0.000	1.404
C2	1.225	0.771
C3	-1.225	0.771
C4	1.215	-0.634
C5	-1.215	-0.634
C6	0.000	-1.325
H7	2.159	1.321
H8	-2.159	1.321
H9	2.153	-1.179
H10	-2.153	-1.179
H11	0.000	-2.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3785	1.3785	2.3722	2.3722	2.7289	2.1608	2.1608	3.3626	3.3626	3.8138
C2	1.3785		2.4490	1.4046	2.8146	2.4273	1.0847	3.4282	2.1595	3.9001	3.4083
C3	1.3785	2.4490		2.8146	1.4046	2.4273	3.4282	1.0847	3.9001	2.1595	3.4083
C4	2.3722	1.4046	2.8146		2.4292	1.3975	2.1712	3.8993	1.0855	3.4118	2.1518
C5	2.3722	2.8146	1.4046	2.4292		1.3975	3.8993	2.1712	3.4118	1.0855	2.1518
C6	2.7289	2.4273	2.4273	1.3975	1.3975		3.4153	3.4153	2.1584	2.1584	1.0849
H7	2.1608	1.0847	3.4282	2.1712	3.8993	3.4153		4.3185	2.4998	4.9848	4.3108
H8	2.1608	3.4282	1.0847	3.8993	2.1712	3.4153	4.3185		4.9848	2.4998	4.3108
H9	3.3626	2.1595	3.9001	1.0855	3.4118	2.1584	2.4998	4.9848		4.3069	2.4806
H10	3.3626	3.9001	2.1595	3.4118	1.0855	2.1584	4.9848	2.4998	4.3069		2.4806
H11	3.8138	3.4083	3.4083	2.1518	2.1518	1.0849	4.3108	4.3108	2.4806	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.937	C1	C2	H7	122.170
C1	C3	C5	116.937	C1	C3	H8	122.170
C2	C1	C3	125.318	C2	C4	C6	120.048
C2	C4	H9	119.730	C3	C5	C6	120.048
C3	C5	H10	119.730	C4	C2	H7	120.893
C4	C6	C5	120.711	C4	C6	H11	119.645
C5	C3	H8	120.893	C5	C6	H11	119.645
C6	C4	H9	120.222	C6	C5	H10	120.222

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3PW91/3-21G

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	0.058
2	C	-0.282
3	C	-0.282
4	C	-0.205
5	C	-0.205
6	C	-0.220
7	H	0.235
8	H	0.235
9	H	0.223
10	H	0.223
11	H	0.221

<r²>	121.750
(<r²>)^1/2	11.034

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)