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	hartrees
Energy at 0K	-231.576120
Energy at 298.15K	-231.580872
Nuclear repulsion energy	193.800993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3102	10.24
2	A₁	3183	3088	5.35
3	A₁	3164	3069	1.11
4	A₁	1584	1536	0.60
5	A₁	1466	1422	6.64
6	A₁	1164	1129	0.08
7	A₁	1048	1016	8.62
8	A₁	1022	991	0.28
9	A₁	981	952	1.59
10	A₁	614	596	1.81
11	A₂	967	938	0.00
12	A₂	814	790	0.00
13	A₂	401	389	0.00
14	B₁	999	969	0.19
15	B₁	894	867	0.27
16	B₁	721	700	52.38
17	B₁	673	653	13.84
18	B₁	426	413	5.08
19	B₂	3186	3091	21.71
20	B₂	3171	3076	4.05
21	B₂	1639	1590	1.90
22	B₂	1457	1414	5.32
23	B₂	1340	1300	0.37
24	B₂	1293	1254	0.09
25	B₂	1165	1130	0.17
26	B₂	1071	1038	3.81
27	B₂	597	579	0.58

Atom	y (Å)	z (Å)
C1	0.000	1.402
C2	1.229	0.773
C3	-1.229	0.773
C4	1.216	-0.634
C5	-1.216	-0.634
C6	0.000	-1.326
H7	2.171	1.327
H8	-2.171	1.327
H9	2.161	-1.183
H10	-2.161	-1.183
H11	0.000	-2.418

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3805	1.3805	2.3714	2.3714	2.7285	2.1718	2.1718	3.3698	3.3698	3.8208
C2	1.3805		2.4575	1.4066	2.8204	2.4323	1.0927	3.4441	2.1669	3.9139	3.4198
C3	1.3805	2.4575		2.8204	1.4066	2.4323	3.4441	1.0927	3.9139	2.1669	3.4198
C4	2.3714	1.4066	2.8204		2.4319	1.3994	2.1807	3.9131	1.0934	3.4217	2.1598
C5	2.3714	2.8204	1.4066	2.4319		1.3994	3.9131	2.1807	3.4217	1.0934	2.1598
C6	2.7285	2.4323	2.4323	1.3994	1.3994		3.4279	3.4279	2.1661	2.1661	1.0923
H7	2.1718	1.0927	3.4441	2.1807	3.9131	3.4279		4.3411	2.5101	5.0066	4.3290
H8	2.1718	3.4441	1.0927	3.9131	2.1807	3.4279	4.3411		5.0066	2.5101	4.3290
H9	3.3698	2.1669	3.9139	1.0934	3.4217	2.1661	2.5101	5.0066		4.3227	2.4895
H10	3.3698	3.9139	2.1669	3.4217	1.0934	2.1661	5.0066	2.5101	4.3227		2.4895
H11	3.8208	3.4198	3.4198	2.1598	2.1598	1.0923	4.3290	4.3290	2.4895	2.4895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.601	C1	C2	H7	122.409
C1	C3	C5	116.601	C1	C3	H8	122.409
C2	C1	C3	125.758	C2	C4	C6	120.185
C2	C4	H9	119.646	C3	C5	C6	120.185
C3	C5	H10	119.646	C4	C2	H7	120.991
C4	C6	C5	120.670	C4	C6	H11	119.665
C5	C3	H8	120.991	C5	C6	H11	119.665
C6	C4	H9	120.169	C6	C5	H10	120.169

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3LYP/cc-pVDZ

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	-0.103
2	C	0.050
3	C	0.050
4	C	0.024
5	C	0.024
6	C	0.032
7	H	-0.004
8	H	-0.004
9	H	-0.022
10	H	-0.022
11	H	-0.024

<r²>	122.424
(<r²>)^1/2	11.065

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)