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All results from a given calculation for C5H5 (cyclopentadienyl radical)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 2B1

Conformer 1 (D5H)

Jump to S1C2
Vibrational Frequencies calculated at MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-192.841529
Energy at 298.15K-192.846321
HF Energy-192.207426
Nuclear repulsion energy149.090797
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3343 3144 0.32      
2 A1 3328 3131 4.08      
3 A1 3303 3107 0.95      
4 A1 1592 1498 3.03      
5 A1 1498 1409 5.82      
6 A1 1189 1118 3.11      
7 A1 1117 1051 11.34      
8 A1 1079 1015 15.72      
9 A1 858 807 0.27      
10 A2 846 795 0.00      
11 A2 818 769 0.00      
12 A2 499 469 0.00      
13 B1 876 824 8.45      
14 B1 732 688 55.40      
15 B1 669 629 92.90      
16 B1 484 455 12.96      
17 B2 5826 5480 77678.82      
18 B2 3310 3113 80.72      
19 B2 3301 3105 11.40      
20 B2 1411 1327 101.03      
21 B2 1330 1251 0.46      
22 B2 1188 1117 15.62      
23 B2 979 921 5.20      
24 B2 868 816 9.58      

Unscaled Zero Point Vibrational Energy (zpe) 20220.3 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 19019.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.31089 0.28591 0.14894

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.219
C2 0.000 1.118 0.392
C3 0.000 0.686 -1.002
C4 0.000 -0.686 -1.002
C5 0.000 -1.118 0.392
H6 0.000 0.000 2.296
H7 0.000 2.148 0.718
H8 0.000 1.340 -1.861
H9 0.000 -1.340 -1.861
H10 0.000 -2.148 0.718

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.39092.32492.32491.39091.07742.20603.35863.35862.2060
C21.39091.45962.28012.23642.20861.08052.26353.33403.2827
C32.32491.45961.37212.28013.36942.25761.07902.20023.3155
C42.32492.28011.37211.45963.36943.31552.20021.07902.2576
C51.39092.23642.28011.45962.20863.28273.33402.26351.0805
H61.07742.20863.36943.36942.20862.66604.36784.36782.6660
H72.20601.08052.25763.31553.28272.66602.70234.33764.2966
H83.35862.26351.07902.20023.33404.36782.70232.67944.3376
H93.35863.33402.20021.07902.26354.36784.33762.67942.7023
H102.20603.28273.31552.25761.08052.66604.29664.33762.7023

picture of cyclopentadienyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 109.272 C1 C2 H7 125.951
C1 C5 C4 109.272 C1 C5 H10 125.951
C2 C1 C5 107.014 C2 C1 H6 126.493
C2 C3 C4 107.221 C2 C3 H8 125.495
C3 C2 H7 124.777 C3 C4 C5 107.221
C3 C4 H9 127.285 C4 C3 H8 127.285
C4 C5 H10 124.777 C5 C1 H6 126.493
C5 C4 H9 125.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability