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	hartrees
Energy at 0K	-230.050912
Energy at 298.15K	-230.056010
Nuclear repulsion energy	195.683347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3020	2.64
2	A₁	3379	3009	29.08
3	A₁	3355	2987	0.15
4	A₁	1757	1565	0.16
5	A₁	1628	1450	11.82
6	A₁	1277	1137	0.00
7	A₁	1131	1007	5.95
8	A₁	1090	970	0.00
9	A₁	1073	955	1.09
10	A₁	664	591	0.94
11	A₂	1094	974	0.00
12	A₂	939	836	0.00
13	A₂	451	401	0.00
14	B₁	1120	997	0.16
15	B₁	1003	893	0.99
16	B₁	805	717	77.67
17	B₁	746	665	16.62
18	B₁	471	420	4.04
19	B₂	3387	3016	32.99
20	B₂	3365	2996	10.75
21	B₂	1788	1592	2.98
22	B₂	1596	1421	7.63
23	B₂	1431	1274	0.23
24	B₂	1340	1193	0.00
25	B₂	1219	1085	0.15
26	B₂	1151	1025	2.96
27	B₂	654	582	0.48

Atom	y (Å)	z (Å)
C1	0.000	1.397
C2	1.217	0.763
C3	-1.217	0.763
C4	1.205	-0.628
C5	-1.205	-0.628
C6	0.000	-1.316
H7	2.140	1.313
H8	-2.140	1.313
H9	2.133	-1.171
H10	-2.133	-1.171
H11	0.000	-2.391

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3724	1.3724	2.3560	2.3560	2.7129	2.1418	2.1418	3.3385	3.3385	3.7881
C2	1.3724		2.4342	1.3903	2.7926	2.4087	1.0745	3.4020	2.1398	3.8684	3.3806
C3	1.3724	2.4342		2.7926	1.3903	2.4087	3.4020	1.0745	3.8684	2.1398	3.3806
C4	2.3560	1.3903	2.7926		2.4098	1.3877	2.1540	3.8671	1.0758	3.3822	2.1359
C5	2.3560	2.7926	1.3903	2.4098		1.3877	3.8671	2.1540	3.3822	1.0758	2.1359
C6	2.7129	2.4087	2.4087	1.3877	1.3877		3.3897	3.3897	2.1382	2.1382	1.0752
H7	2.1418	1.0745	3.4020	2.1540	3.8671	3.3897		4.2804	2.4837	4.9428	4.2778
H8	2.1418	3.4020	1.0745	3.8671	2.1540	3.3897	4.2804		4.9428	2.4837	4.2778
H9	3.3385	2.1398	3.8684	1.0758	3.3822	2.1382	2.4837	4.9428		4.2667	2.4576
H10	3.3385	3.8684	2.1398	3.3822	1.0758	2.1382	4.9428	2.4837	4.2667		2.4576
H11	3.7881	3.3806	3.3806	2.1359	2.1359	1.0752	4.2778	4.2778	2.4576	2.4576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.023	C1	C2	H7	121.685
C1	C3	C5	117.023	C1	C3	H8	121.685
C2	C1	C3	124.948	C2	C4	C6	120.242
C2	C4	H9	119.837	C3	C5	C6	120.242
C3	C5	H10	119.837	C4	C2	H7	121.292
C4	C6	C5	120.522	C4	C6	H11	119.739
C5	C3	H8	121.292	C5	C6	H11	119.739
C6	C4	H9	119.921	C6	C5	H10	119.921

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: ROHF/6-31G*

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	0.024
2	C	-0.234
3	C	-0.234
4	C	-0.190
5	C	-0.190
6	C	-0.204
7	H	0.210
8	H	0.210
9	H	0.204
10	H	0.204
11	H	0.202

<r²>	120.379
(<r²>)^1/2	10.972

All results from a given calculation for C6H5 (phenyl)

using model chemistry: ROHF/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)