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	hartrees
Energy at 0K	-230.090801
Energy at 298.15K	-230.095896
Nuclear repulsion energy	195.778985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3368	2882	5.92
2	A₁	3355	2871	30.86
3	A₁	3331	2850	0.23
4	A₁	1743	1492	0.24
5	A₁	1616	1382	12.58
6	A₁	1268	1085	0.00
7	A₁	1120	959	7.54
8	A₁	1080	924	0.00
9	A₁	1070	915	0.89
10	A₁	662	566	0.76
11	A₂	1082	926	0.00
12	A₂	929	795	0.00
13	A₂	448	384	0.00
14	B₁	1104	945	0.13
15	B₁	993	849	1.13
16	B₁	797	682	94.57
17	B₁	741	634	24.98
18	B₁	468	401	5.35
19	B₂	3363	2877	41.03
20	B₂	3341	2859	9.67
21	B₂	1774	1518	3.13
22	B₂	1585	1356	7.79
23	B₂	1421	1216	0.24
24	B₂	1332	1140	0.03
25	B₂	1203	1029	0.00
26	B₂	1137	973	3.63
27	B₂	653	558	0.54

Atom	y (Å)	z (Å)
C1	0.000	1.396
C2	1.216	0.762
C3	-1.216	0.762
C4	1.204	-0.627
C5	-1.204	-0.627
C6	0.000	-1.315
H7	2.139	1.313
H8	-2.139	1.313
H9	2.133	-1.170
H10	-2.133	-1.170
H11	0.000	-2.390

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3715	1.3715	2.3544	2.3544	2.7110	2.1410	2.1410	3.3368	3.3368	3.7862
C2	1.3715		2.4329	1.3898	2.7913	2.4075	1.0745	3.4006	2.1391	3.8669	3.3793
C3	1.3715	2.4329		2.7913	1.3898	2.4075	3.4006	1.0745	3.8669	2.1391	3.3793
C4	2.3544	1.3898	2.7913		2.4086	1.3869	2.1534	3.8656	1.0757	3.3810	2.1351
C5	2.3544	2.7913	1.3898	2.4086		1.3869	3.8656	2.1534	3.3810	1.0757	2.1351
C6	2.7110	2.4075	2.4075	1.3869	1.3869		3.3885	3.3885	2.1377	2.1377	1.0752
H7	2.1410	1.0745	3.4006	2.1534	3.8656	3.3885		4.2788	2.4830	4.9413	4.2765
H8	2.1410	3.4006	1.0745	3.8656	2.1534	3.3885	4.2788		4.9413	2.4830	4.2765
H9	3.3368	2.1391	3.8669	1.0757	3.3810	2.1377	2.4830	4.9413		4.2655	2.4570
H10	3.3368	3.8669	2.1391	3.3810	1.0757	2.1377	4.9413	2.4830	4.2655		2.4570
H11	3.7862	3.3793	3.3793	2.1351	2.1351	1.0752	4.2765	4.2765	2.4570	2.4570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.004	C1	C2	H7	121.699
C1	C3	C5	117.004	C1	C3	H8	121.699
C2	C1	C3	124.990	C2	C4	C6	120.237
C2	C4	H9	119.830	C3	C5	C6	120.237
C3	C5	H10	119.830	C4	C2	H7	121.296
C4	C6	C5	120.527	C4	C6	H11	119.736
C5	C3	H8	121.296	C5	C6	H11	119.736
C6	C4	H9	119.933	C6	C5	H10	119.933

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: ROHF/6-311G*

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	0.004
2	C	-0.238
3	C	-0.238
4	C	-0.219
5	C	-0.219
6	C	-0.217
7	H	0.231
8	H	0.231
9	H	0.222
10	H	0.222
11	H	0.220

<r²>	120.584
(<r²>)^1/2	10.981

All results from a given calculation for C6H5 (phenyl)

using model chemistry: ROHF/6-311G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)