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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-191.527829
Energy at 298.15K-191.532686
HF Energy-191.114717
Nuclear repulsion energy147.573012
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=FULL/3-21G
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 3300 3151 0.29      
2 A1 3284 3135 5.66      
3 A1 3259 3112 1.08      
4 A1 1544 1474 0.03      
5 A1 1427 1363 1.41      
6 A1 1180 1126 0.43      
7 A1 1115 1065 13.71      
8 A1 1015 969 6.76      
9 A1 895 854 0.20      
10 A2 851 813 0.00      
11 A2 813 776 0.00      
12 A2 539 515 0.00      
13 B1 895 855 11.68      
14 B1 727 694 19.46      
15 B1 678 648 107.00      
16 B1 526 502 13.29      
17 B2 3726 3557 10073.82      
18 B2 3260 3112 190.96      
19 B2 3255 3107 83.90      
20 B2 1401 1338 72.25      
21 B2 1350 1289 4.07      
22 B2 1210 1156 12.33      
23 B2 945 902 0.86      
24 B2 866 826 8.75      

Unscaled Zero Point Vibrational Energy (zpe) 19029.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18169.6 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=FULL/3-21G
ABC
0.30487 0.27898 0.14568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.228
C2 0.000 1.134 0.404
C3 0.000 0.688 -1.018
C4 0.000 -0.688 -1.018
C5 0.000 -1.134 0.404
H6 0.000 0.000 2.307
H7 0.000 2.166 0.729
H8 0.000 1.345 -1.877
H9 0.000 -1.345 -1.877
H10 0.000 -2.166 0.729

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.40152.34912.34911.40151.07962.22233.38333.38332.2223
C21.40151.49032.31082.26712.21571.08212.29013.36793.3152
C32.34911.49031.37572.31083.39622.28841.08102.20663.3459
C42.34912.31081.37571.49033.39623.34592.20661.08102.2884
C51.40152.26712.31081.49032.21573.31523.36792.29011.0821
H61.07962.21573.39623.39622.21572.67994.39494.39492.6799
H72.22231.08212.28843.34593.31522.67992.73174.37194.3312
H83.38332.29011.08102.20663.36794.39492.73172.69004.3719
H93.38333.36792.20661.08102.29014.39494.37192.69002.7317
H102.22233.31523.34592.28841.08212.67994.33124.37192.7317

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 108.614 C1 C2 H7 126.489
C1 C5 C4 108.614 C1 C5 H10 126.489
C2 C1 C5 107.963 C2 C1 H6 126.018
C2 C3 C4 107.404 C2 C3 H8 125.154
C3 C2 H7 124.897 C3 C4 C5 107.404
C3 C4 H9 127.442 C4 C3 H8 127.442
C4 C5 H10 124.897 C5 C1 H6 126.018
C5 C4 H9 125.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability