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	hartrees
Energy at 0K	-230.140378
Energy at 298.15K	-230.145275
HF Energy	-230.140378
Nuclear repulsion energy	194.739400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3025	6.87
2	A₁	3332	3014	17.69
3	A₁	3312	2996	0.09
4	A₁	1626	1471	0.34
5	A₁	1568	1419	8.23
6	A₁	1223	1107	0.03
7	A₁	1083	980	1.75
8	A₁	1056	955	2.24
9	A₁	985	891	0.13
10	A₁	640	579	0.70
11	A₂	1015	919	0.00
12	A₂	856	774	0.00
13	A₂	408	369	0.00
14	B₁	1041	942	0.00
15	B₁	931	842	1.05
16	B₁	760	688	88.33
17	B₁	693	627	21.30
18	B₁	440	398	3.33
19	B₂	3338	3020	31.58
20	B₂	3320	3004	3.45
21	B₂	1654	1496	0.92
22	B₂	1548	1400	5.18
23	B₂	1390	1257	0.88
24	B₂	1365	1234	0.00
25	B₂	1224	1107	0.13
26	B₂	1110	1004	0.85
27	B₂	636	576	0.35

Atom	y (Å)	z (Å)
C1	0.000	1.405
C2	1.225	0.766
C3	-1.225	0.766
C4	1.213	-0.631
C5	-1.213	-0.631
C6	0.000	-1.322
H7	2.147	1.313
H8	-2.147	1.313
H9	2.139	-1.175
H10	-2.139	-1.175
H11	0.000	-2.395

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3815	1.3815	2.3708	2.3708	2.7273	2.1492	2.1492	3.3514	3.3514	3.8003
C2	1.3815		2.4493	1.3976	2.8100	2.4206	1.0725	3.4159	2.1455	3.8832	3.3900
C3	1.3815	2.4493		2.8100	1.3976	2.4206	3.4159	1.0725	3.8832	2.1455	3.3900
C4	2.3708	1.3976	2.8100		2.4262	1.3958	2.1573	3.8824	1.0733	3.3956	2.1404
C5	2.3708	2.8100	1.3976	2.4262		1.3958	3.8824	2.1573	3.3956	1.0733	2.1404
C6	2.7273	2.4206	2.4206	1.3958	1.3958		3.3990	3.3990	2.1437	2.1437	1.0730
H7	2.1492	1.0725	3.4159	2.1573	3.8824	3.3990		4.2944	2.4880	4.9557	4.2848
H8	2.1492	3.4159	1.0725	3.8824	2.1573	3.3990	4.2944		4.9557	2.4880	4.2848
H9	3.3514	2.1455	3.8832	1.0733	3.3956	2.1437	2.4880	4.9557		4.2774	2.4622
H10	3.3514	3.8832	2.1455	3.3956	1.0733	2.1437	4.9557	2.4880	4.2774		2.4622
H11	3.8003	3.3900	3.3900	2.1404	2.1404	1.0730	4.2848	4.2848	2.4622	2.4622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.093	C1	C2	H7	121.772
C1	C3	C5	117.093	C1	C3	H8	121.772
C2	C1	C3	124.869	C2	C4	C6	120.118
C2	C4	H9	119.946	C3	C5	C6	120.118
C3	C5	H10	119.946	C4	C2	H7	121.135
C4	C6	C5	120.709	C4	C6	H11	119.646
C5	C3	H8	121.135	C5	C6	H11	119.646
C6	C4	H9	119.936	C6	C5	H10	119.936

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: HF/daug-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	0.100
2	C	-0.608
3	C	-0.608
4	C	-0.120
5	C	-0.120
6	C	-0.862
7	H	0.415
8	H	0.415
9	H	0.522
10	H	0.522
11	H	0.343

<r²>	121.790
(<r²>)^1/2	11.036

All results from a given calculation for C6H5 (phenyl)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)