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

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-192.867108
Energy at 298.15K-192.871920
HF Energy-192.207490
Nuclear repulsion energy149.245878
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/6-31+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 3346 3143 0.31      
2 A1 3332 3129 3.99      
3 A1 3306 3105 0.92      
4 A1 1595 1498 2.92      
5 A1 1501 1410 5.81      
6 A1 1190 1118 3.10      
7 A1 1119 1051 11.44      
8 A1 1080 1014 15.85      
9 A1 859 807 0.27      
10 A2 852 800 0.00      
11 A2 828 777 0.00      
12 A2 502 471 0.00      
13 B1 885 831 8.18      
14 B1 737 692 52.81      
15 B1 675 634 95.71      
16 B1 486 457 12.84      
17 B2 6100 5729 93141.66      
18 B2 3313 3112 76.22      
19 B2 3304 3103 11.66      
20 B2 1413 1327 101.55      
21 B2 1333 1252 0.46      
22 B2 1190 1117 15.64      
23 B2 980 921 5.15      
24 B2 869 817 9.58      

Unscaled Zero Point Vibrational Energy (zpe) 20397.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 19157.2 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=FULL/6-31+G**
ABC
0.31153 0.28652 0.14925

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.218
C2 0.000 1.117 0.392
C3 0.000 0.685 -1.001
C4 0.000 -0.685 -1.001
C5 0.000 -1.117 0.392
H6 0.000 0.000 2.294
H7 0.000 2.146 0.717
H8 0.000 1.338 -1.859
H9 0.000 -1.338 -1.859
H10 0.000 -2.146 0.717

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38942.32232.32231.38941.07642.20393.35513.35512.2039
C21.38941.45812.27772.23422.20631.07942.26133.33053.2796
C32.32231.45811.37052.27773.36582.25541.07792.19763.3121
C42.32232.27771.37051.45813.36583.31212.19761.07792.2554
C51.38942.23422.27771.45812.20633.27963.33052.26131.0794
H61.07642.20633.36583.36582.20632.66344.36334.36332.6634
H72.20391.07942.25543.31213.27962.66342.69984.33324.2926
H83.35512.26131.07792.19763.33054.36332.69982.67614.3332
H93.35513.33052.19761.07792.26134.36334.33322.67612.6998
H102.20393.27963.31212.25541.07942.66344.29264.33322.6998

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 109.261 C1 C2 H7 125.964
C1 C5 C4 109.261 C1 C5 H10 125.964
C2 C1 C5 107.025 C2 C1 H6 126.488
C2 C3 C4 107.227 C2 C3 H8 125.500
C3 C2 H7 124.775 C3 C4 C5 107.227
C3 C4 H9 127.273 C4 C3 H8 127.273
C4 C5 H10 124.775 C5 C1 H6 126.488
C5 C4 H9 125.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability