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	hartrees
Energy at 0K	-231.552617
Energy at 298.15K	-231.557423
HF Energy	-231.552617
Nuclear repulsion energy	195.505716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	3084	9.16
2	A₁	3209	3070	3.76
3	A₁	3191	3053	0.64
4	A₁	1605	1535	1.12
5	A₁	1490	1425	8.65
6	A₁	1188	1136	0.05
7	A₁	1061	1015	8.86
8	A₁	1032	987	0.30
9	A₁	997	954	0.76
10	A₁	622	595	1.40
11	A₂	987	944	0.00
12	A₂	832	796	0.00
13	A₂	401	383	0.00
14	B₁	1007	964	0.07
15	B₁	907	868	0.82
16	B₁	727	695	73.32
17	B₁	678	648	26.26
18	B₁	428	409	5.83
19	B₂	3213	3073	17.83
20	B₂	3197	3059	2.17
21	B₂	1659	1587	2.17
22	B₂	1473	1409	5.51
23	B₂	1329	1271	0.12
24	B₂	1311	1254	0.20
25	B₂	1177	1126	0.11
26	B₂	1083	1036	4.06
27	B₂	601	575	0.60

Atom	y (Å)	z (Å)
C1	0.000	1.383
C2	1.219	0.768
C3	-1.219	0.768
C4	1.206	-0.628
C5	-1.206	-0.628
C6	0.000	-1.312
H7	2.147	1.321
H8	-2.147	1.321
H9	2.138	-1.177
H10	-2.138	-1.177
H11	0.000	-2.393

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3655	1.3655	2.3443	2.3443	2.6945	2.1480	2.1480	3.3348	3.3348	3.7755
C2	1.3655		2.4385	1.3957	2.7977	2.4107	1.0803	3.4115	2.1506	3.8794	3.3875
C3	1.3655	2.4385		2.7977	1.3957	2.4107	3.4115	1.0803	3.8794	2.1506	3.3875
C4	2.3443	1.3957	2.7977		2.4110	1.3860	2.1645	3.8779	1.0818	3.3879	2.1373
C5	2.3443	2.7977	1.3957	2.4110		1.3860	3.8779	2.1645	3.3879	1.0818	2.1373
C6	2.6945	2.4107	2.4107	1.3860	1.3860		3.3974	3.3974	2.1419	2.1419	1.0809
H7	2.1480	1.0803	3.4115	2.1645	3.8779	3.3974		4.2942	2.4979	4.9597	4.2898
H8	2.1480	3.4115	1.0803	3.8779	2.1645	3.3974	4.2942		4.9597	2.4979	4.2898
H9	3.3348	2.1506	3.8794	1.0818	3.3879	2.1419	2.4979	4.9597		4.2752	2.4592
H10	3.3348	3.8794	2.1506	3.3879	1.0818	2.1419	4.9597	2.4979	4.2752		2.4592
H11	3.7755	3.3875	3.3875	2.1373	2.1373	1.0809	4.2898	4.2898	2.4592	2.4592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.200	C1	C2	H7	122.429
C1	C3	C5	116.200	C1	C3	H8	122.429
C2	C1	C3	126.471	C2	C4	C6	120.133
C2	C4	H9	119.931	C3	C5	C6	120.133
C3	C5	H10	119.931	C4	C2	H7	121.371
C4	C6	C5	120.863	C4	C6	H11	119.569
C5	C3	H8	121.371	C5	C6	H11	119.569
C6	C4	H9	119.936	C6	C5	H10	119.936

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.346
2	C	-0.366
3	C	-0.366
4	C	-0.436
5	C	-0.436
6	C	-0.545
7	H	0.481
8	H	0.481
9	H	0.472
10	H	0.472
11	H	0.589

<r²>	120.723
(<r²>)^1/2	10.987

All results from a given calculation for C6H5 (phenyl)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)