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	hartrees
Energy at 0K	-230.180034
Energy at 298.15K	-230.184716
Nuclear repulsion energy	192.669191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3112	7.42
2	A₁	3116	3095	8.13
3	A₁	3099	3079	1.19
4	A₁	1504	1495	0.01
5	A₁	1441	1432	11.49
6	A₁	1179	1172	0.08
7	A₁	1028	1022	4.95
8	A₁	996	989	3.37
9	A₁	983	976	0.00
10	A₁	627	623	1.57
11	A₂	938	932	0.00
12	A₂	788	783	0.00
13	A₂	395	392	0.00
14	B₁	970	964	0.27
15	B₁	872	866	0.96
16	B₁	709	705	58.56
17	B₁	669	665	35.48
18	B₁	422	420	4.85
19	B₂	3119	3099	25.48
20	B₂	3104	3084	1.84
21	B₂	1553	1543	2.45
22	B₂	1445	1436	7.24
23	B₂	1322	1313	0.08
24	B₂	1258	1250	1.01
25	B₂	1193	1185	0.24
26	B₂	1048	1041	2.26
27	B₂	609	605	0.34

Atom	y (Å)	z (Å)
C1	0.000	1.415
C2	1.233	0.779
C3	-1.233	0.779
C4	1.225	-0.640
C5	-1.225	-0.640
C6	0.000	-1.337
H7	2.176	1.330
H8	-2.176	1.330
H9	2.170	-1.186
H10	-2.170	-1.186
H11	0.000	-2.428

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3880	1.3880	2.3924	2.3924	2.7519	2.1772	2.1772	3.3877	3.3877	3.8432
C2	1.3880		2.4669	1.4186	2.8380	2.4486	1.0913	3.4532	2.1767	3.9300	3.4356
C3	1.3880	2.4669		2.8380	1.4186	2.4486	3.4532	1.0913	3.9300	2.1767	3.4356
C4	2.3924	1.4186	2.8380		2.4491	1.4089	2.1870	3.9293	1.0920	3.4384	2.1671
C5	2.3924	2.8380	1.4186	2.4491		1.4089	3.9293	2.1870	3.4384	1.0920	2.1671
C6	2.7519	2.4486	2.4486	1.4089	1.4089		3.4411	3.4411	2.1753	2.1753	1.0913
H7	2.1772	1.0913	3.4532	2.1870	3.9293	3.4411		4.3511	2.5157	5.0213	4.3418
H8	2.1772	3.4532	1.0913	3.9293	2.1870	3.4411	4.3511		5.0213	2.5157	4.3418
H9	3.3877	2.1767	3.9300	1.0920	3.4384	2.1753	2.5157	5.0213		4.3403	2.5003
H10	3.3877	3.9300	2.1767	3.4384	1.0920	2.1753	5.0213	2.5157	4.3403		2.5003
H11	3.8432	3.4356	3.4356	2.1671	2.1671	1.0913	4.3418	4.3418	2.5003	2.5003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.942	C1	C2	H7	122.384
C1	C3	C5	116.942	C1	C3	H8	122.384
C2	C1	C3	125.401	C2	C4	C6	119.995
C2	C4	H9	119.655	C3	C5	C6	119.995
C3	C5	H10	119.655	C4	C2	H7	120.674
C4	C6	C5	120.725	C4	C6	H11	119.637
C5	C3	H8	120.674	C5	C6	H11	119.637
C6	C4	H9	120.350	C6	C5	H10	120.350

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: BLYP/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	0.047
2	C	-0.226
3	C	-0.226
4	C	-0.152
5	C	-0.152
6	C	-0.166
7	H	0.182
8	H	0.182
9	H	0.171
10	H	0.171
11	H	0.169

<r²>	123.535
(<r²>)^1/2	11.115

All results from a given calculation for C6H5 (phenyl)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)