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	hartrees
Energy at 0K	-230.288690
Energy at 298.15K	-230.293554
Nuclear repulsion energy	194.100971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3106	5.33
2	A₁	3203	3091	7.63
3	A₁	3186	3074	0.50
4	A₁	1566	1511	0.00
5	A₁	1495	1443	13.91
6	A₁	1214	1172	0.05
7	A₁	1060	1023	5.75
8	A₁	1028	992	2.84
9	A₁	1018	982	0.02
10	A₁	645	623	1.17
11	A₂	990	955	0.00
12	A₂	833	804	0.00
13	A₂	412	398	0.00
14	B₁	1023	987	0.25
15	B₁	916	883	1.32
16	B₁	743	717	62.12
17	B₁	697	673	43.86
18	B₁	439	423	5.12
19	B₂	3207	3095	17.87
20	B₂	3192	3080	2.26
21	B₂	1616	1560	2.81
22	B₂	1490	1438	8.22
23	B₂	1357	1309	0.17
24	B₂	1297	1251	0.59
25	B₂	1224	1181	0.22
26	B₂	1084	1046	2.64
27	B₂	630	608	0.34

Atom	y (Å)	z (Å)
C1	0.000	1.405
C2	1.225	0.772
C3	-1.225	0.772
C4	1.216	-0.634
C5	-1.216	-0.634
C6	0.000	-1.326
H7	2.160	1.321
H8	-2.160	1.321
H9	2.154	-1.178
H10	-2.154	-1.178
H11	0.000	-2.410

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3791	1.3791	2.3743	2.3743	2.7315	2.1612	2.1612	3.3634	3.3634	3.8153
C2	1.3791		2.4503	1.4063	2.8169	2.4298	1.0837	3.4290	2.1600	3.9013	3.4098
C3	1.3791	2.4503		2.8169	1.4063	2.4298	3.4290	1.0837	3.9013	2.1600	3.4098
C4	2.3743	1.4063	2.8169		2.4311	1.3987	2.1713	3.9006	1.0844	3.4128	2.1520
C5	2.3743	2.8169	1.4063	2.4311		1.3987	3.9006	2.1713	3.4128	1.0844	2.1520
C6	2.7315	2.4298	2.4298	1.3987	1.3987		3.4164	3.4164	2.1588	2.1588	1.0839
H7	2.1612	1.0837	3.4290	2.1713	3.9006	3.4164		4.3191	2.4993	4.9850	4.3110
H8	2.1612	3.4290	1.0837	3.9006	2.1713	3.4164	4.3191		4.9850	2.4993	4.3110
H9	3.3634	2.1600	3.9013	1.0844	3.4128	2.1588	2.4993	4.9850		4.3074	2.4811
H10	3.3634	3.9013	2.1600	3.4128	1.0844	2.1588	4.9850	2.4993	4.3074		2.4811
H11	3.8153	3.4098	3.4098	2.1520	2.1520	1.0839	4.3110	4.3110	2.4811	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.939	C1	C2	H7	122.233
C1	C3	C5	116.939	C1	C3	H8	122.233
C2	C1	C3	125.336	C2	C4	C6	120.043
C2	C4	H9	119.714	C3	C5	C6	120.043
C3	C5	H10	119.714	C4	C2	H7	120.828
C4	C6	C5	120.699	C4	C6	H11	119.651
C5	C3	H8	120.828	C5	C6	H11	119.651
C6	C4	H9	120.243	C6	C5	H10	120.243

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/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	ESP
1	C	0.050	-0.037
2	C	-0.248	-0.132
3	C	-0.248	-0.132
4	C	-0.176	-0.141
5	C	-0.176	-0.141
6	C	-0.190	-0.128
7	H	0.205	0.146
8	H	0.205	0.146
9	H	0.193	0.141
10	H	0.193	0.141
11	H	0.191	0.135

<r²>	121.990
(<r²>)^1/2	11.045

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅ (phenyl)