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	hartrees
Energy at 0K	-231.487367
Energy at 298.15K	-231.492095
Nuclear repulsion energy	194.327070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3089	8.72
2	A₁	3207	3079	5.26
3	A₁	3187	3060	0.78
4	A₁	1593	1530	1.41
5	A₁	1478	1419	7.63
6	A₁	1177	1131	0.11
7	A₁	1057	1015	10.75
8	A₁	1025	984	0.43
9	A₁	979	940	0.72
10	A₁	612	588	1.27
11	A₂	965	926	0.00
12	A₂	817	784	0.00
13	A₂	397	381	0.00
14	B₁	991	952	0.14
15	B₁	892	857	0.44
16	B₁	719	690	92.01
17	B₁	666	639	19.27
18	B₁	423	406	6.17
19	B₂	3209	3081	17.93
20	B₂	3193	3066	5.51
21	B₂	1652	1586	1.92
22	B₂	1467	1409	5.11
23	B₂	1360	1306	0.46
24	B₂	1307	1255	0.01
25	B₂	1177	1130	0.15
26	B₂	1080	1037	5.12
27	B₂	594	570	0.65

Atom	y (Å)	z (Å)
C1	0.000	1.397
C2	1.226	0.771
C3	-1.226	0.771
C4	1.214	-0.632
C5	-1.214	-0.632
C6	0.000	-1.323
H7	2.162	1.324
H8	-2.162	1.324
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		1.3768	1.3768	2.3643	2.3643	2.7204	2.1630	2.1630	3.3574	3.3574	3.8068
C2	1.3768		2.4528	1.4034	2.8148	2.4273	1.0865	3.4329	2.1591	3.9022	3.4093
C3	1.3768	2.4528		2.8148	1.4034	2.4273	3.4329	1.0865	3.9022	2.1591	3.4093
C4	2.3643	1.4034	2.8148		2.4273	1.3968	2.1738	3.9013	1.0874	3.4115	2.1525
C5	2.3643	2.8148	1.4034	2.4273		1.3968	3.9013	2.1738	3.4115	1.0874	2.1525
C6	2.7204	2.4273	2.4273	1.3968	1.3968		3.4180	3.4180	2.1586	2.1586	1.0864
H7	2.1630	1.0865	3.4329	2.1738	3.9013	3.4180		4.3235	2.5027	4.9887	4.3145
H8	2.1630	3.4329	1.0865	3.9013	2.1738	3.4180	4.3235		4.9887	2.5027	4.3145
H9	3.3574	2.1591	3.9022	1.0874	3.4115	2.1586	2.5027	4.9887		4.3075	2.4808
H10	3.3574	3.9022	2.1591	3.4115	1.0874	2.1586	4.9887	2.5027	4.3075		2.4808
H11	3.8068	3.4093	3.4093	2.1525	2.1525	1.0864	4.3145	4.3145	2.4808	2.4808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.509	C1	C2	H7	122.386
C1	C3	C5	116.509	C1	C3	H8	122.386
C2	C1	C3	125.941	C2	C4	C6	120.189
C2	C4	H9	119.650	C3	C5	C6	120.189
C3	C5	H10	119.650	C4	C2	H7	121.105
C4	C6	C5	120.662	C4	C6	H11	119.669
C5	C3	H8	121.105	C5	C6	H11	119.669
C6	C4	H9	120.160	C6	C5	H10	120.160

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3PW91/6-31+G**

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	-0.129
2	C	-0.149
3	C	-0.149
4	C	-0.108
5	C	-0.108
6	C	-0.154
7	H	0.167
8	H	0.167
9	H	0.155
10	H	0.155
11	H	0.154

<r²>	121.977
(<r²>)^1/2	11.044

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅ (phenyl)