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	hartrees
Energy at 0K	-231.546930
Energy at 298.15K	-231.551718
HF Energy	-231.546930
Nuclear repulsion energy	195.329261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3085	8.67
2	A₁	3215	3071	2.91
3	A₁	3199	3055	0.68
4	A₁	1606	1534	0.87
5	A₁	1492	1425	10.01
6	A₁	1193	1139	0.05
7	A₁	1062	1014	10.81
8	A₁	1032	986	0.30
9	A₁	999	954	0.91
10	A₁	627	599	1.25
11	A₂	980	936	0.00
12	A₂	830	792	0.00
13	A₂	402	384	0.00
14	B₁	989	944	0.03
15	B₁	902	862	0.69
16	B₁	722	690	92.34
17	B₁	653	624	13.98
18	B₁	430	410	6.33
19	B₂	3218	3074	16.17
20	B₂	3204	3060	1.66
21	B₂	1660	1585	2.48
22	B₂	1476	1410	6.30
23	B₂	1331	1271	0.07
24	B₂	1313	1254	0.22
25	B₂	1187	1133	0.13
26	B₂	1086	1037	5.03
27	B₂	607	579	0.66

Atom	y (Å)	z (Å)
C1	0.000	1.385
C2	1.219	0.768
C3	-1.219	0.768
C4	1.206	-0.629
C5	-1.206	-0.629
C6	0.000	-1.314
H7	2.149	1.323
H8	-2.149	1.323
H9	2.140	-1.178
H10	-2.140	-1.178
H11	0.000	-2.396

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3665	1.3665	2.3474	2.3474	2.6989	2.1494	2.1494	3.3390	3.3390	3.7813
C2	1.3665		2.4389	1.3971	2.7993	2.4130	1.0819	3.4133	2.1531	3.8825	3.3914
C3	1.3665	2.4389		2.7993	1.3971	2.4130	3.4133	1.0819	3.8825	2.1531	3.3914
C4	2.3474	1.3971	2.7993		2.4126	1.3873	2.1669	3.8811	1.0832	3.3910	2.1400
C5	2.3474	2.7993	1.3971	2.4126		1.3873	3.8811	2.1669	3.3910	1.0832	2.1400
C6	2.6989	2.4130	2.4130	1.3873	1.3873		3.4011	3.4011	2.1442	2.1442	1.0824
H7	2.1494	1.0819	3.4133	2.1669	3.8811	3.4011		4.2971	2.5008	4.9643	4.2950
H8	2.1494	3.4133	1.0819	3.8811	2.1669	3.4011	4.2971		4.9643	2.5008	4.2950
H9	3.3390	2.1531	3.8825	1.0832	3.3910	2.1442	2.5008	4.9643		4.2798	2.4623
H10	3.3390	3.8825	2.1531	3.3910	1.0832	2.1442	4.9643	2.5008	4.2798		2.4623
H11	3.7813	3.3914	3.3914	2.1400	2.1400	1.0824	4.2950	4.2950	2.4623	2.4623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.289	C1	C2	H7	122.350
C1	C3	C5	116.289	C1	C3	H8	122.350
C2	C1	C3	126.345	C2	C4	C6	120.136
C2	C4	H9	119.937	C3	C5	C6	120.136
C3	C5	H10	119.937	C4	C2	H7	121.361
C4	C6	C5	120.805	C4	C6	H11	119.598
C5	C3	H8	121.361	C5	C6	H11	119.598
C6	C4	H9	119.926	C6	C5	H10	119.926

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: wB97X-D/TZVP

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	0.019
2	C	-0.165
3	C	-0.165
4	C	-0.125
5	C	-0.125
6	C	-0.125
7	H	0.145
8	H	0.145
9	H	0.131
10	H	0.131
11	H	0.134

<r²>	120.871
(<r²>)^1/2	10.994

All results from a given calculation for C6H5 (phenyl)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₅ (phenyl)