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

using model chemistry: MP2=FULL/6-31G

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-192.529553
Energy at 298.15K-192.534312
HF Energy-192.119886
Nuclear repulsion energy147.403266
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/6-31G
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 3290 3126 1.28      
2 A1 3272 3109 11.69      
3 A1 3247 3085 2.02      
4 A1 1559 1481 0.06      
5 A1 1461 1388 2.53      
6 A1 1178 1119 1.32      
7 A1 1122 1066 12.18      
8 A1 1054 1001 8.31      
9 A1 880 836 0.32      
10 A2 809 769 0.00      
11 A2 768 729 0.00      
12 A2 516 491 0.00      
13 B1 838 796 12.94      
14 B1 704 669 37.67      
15 B1 653 621 80.90      
16 B1 506 481 11.45      
17 B2 3280 3116 511.62      
18 B2 3242 3081 0.53      
19 B2 3101 2946 4812.31      
20 B2 1403 1333 74.48      
21 B2 1344 1277 1.93      
22 B2 1197 1137 13.64      
23 B2 965 917 2.00      
24 B2 871 828 7.78      

Unscaled Zero Point Vibrational Energy (zpe) 18628.7 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 17699.1 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/6-31G
ABC
0.30359 0.27923 0.14545

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.230
C2 0.000 1.134 0.400
C3 0.000 0.692 -1.016
C4 0.000 -0.692 -1.016
C5 0.000 -1.134 0.400
H6 0.000 0.000 2.314
H7 0.000 2.171 0.728
H8 0.000 1.350 -1.880
H9 0.000 -1.350 -1.880
H10 0.000 -2.171 0.728

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.40522.35012.35011.40521.08412.22803.38993.38992.2280
C21.40521.48432.31102.26872.22441.08682.29053.37193.3212
C32.35011.48431.38302.31103.40122.28681.08582.21633.3517
C42.35012.31101.38301.48433.40123.35172.21631.08582.2868
C51.40522.26872.31101.48432.22443.32123.37192.29051.0868
H61.08412.22443.40123.40122.22442.68844.40564.40562.6884
H72.22801.08682.28683.35173.32122.68842.73394.38094.3414
H83.38992.29051.08582.21633.37194.40562.73392.69924.3809
H93.38993.37192.21631.08582.29054.40564.38092.69922.7339
H102.22803.32123.35172.28681.08682.68844.34144.38092.7339

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 108.814 C1 C2 H7 126.300
C1 C5 C4 108.814 C1 C5 H10 126.300
C2 C1 C5 107.655 C2 C1 H6 126.172
C2 C3 C4 107.358 C2 C3 H8 125.335
C3 C2 H7 124.885 C3 C4 C5 107.358
C3 C4 H9 127.307 C4 C3 H8 127.307
C4 C5 H10 124.885 C5 C1 H6 126.172
C5 C4 H9 125.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability