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

using model chemistry: CCD/6-31G(2df,p)

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 CCD/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-192.966725
Energy at 298.15K-192.971658
HF Energy-192.212115
Nuclear repulsion energy149.184986
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 CCD/6-31G(2df,p)
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 3313 3138 0.19      
2 A1 3303 3128 4.94      
3 A1 3273 3100 0.89      
4 A1 1615 1530 0.00      
5 A1 1502 1423 1.73      
6 A1 1176 1114 0.62      
7 A1 1115 1056 9.32      
8 A1 1060 1004 6.43      
9 A1 854 809 0.28      
10 A2 924 875 0.00      
11 A2 869 823 0.00      
12 A2 540 512 0.00      
13 B1 945 895 5.63      
14 B1 768 727 7.47      
15 B1 718 680 76.58      
16 B1 520 493 7.28      
17 B2 7069 6696 123553.20      
18 B2 3280 3107 32.65      
19 B2 3271 3098 55.30      
20 B2 1396 1323 177.47      
21 B2 1320 1250 0.01      
22 B2 1176 1114 2.06      
23 B2 963 912 12.03      
24 B2 863 818 14.71      

Unscaled Zero Point Vibrational Energy (zpe) 20915.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19811.4 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 CCD/6-31G(2df,p)
ABC
0.31240 0.28516 0.14908

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

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 0.395
C3 0.000 0.678 -1.005
C4 0.000 -0.678 -1.005
C5 0.000 -1.118 0.395
H6 0.000 0.000 2.297
H7 0.000 2.150 0.717
H8 0.000 1.336 -1.860
H9 0.000 -1.336 -1.860
H10 0.000 -2.150 0.717

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38912.32462.32461.38911.07782.20773.35653.35652.2077
C21.38911.46672.27712.23622.20641.08102.26553.33273.2839
C32.32461.46671.35662.27713.37032.26481.07922.18843.3110
C42.32462.27711.35661.46673.37033.31102.18841.07922.2648
C51.38912.23622.27711.46672.20643.28393.33272.26551.0810
H61.07782.20643.37033.37032.20642.66794.36644.36642.6679
H72.20771.08102.26483.31103.28392.66792.70294.33514.2999
H83.35652.26551.07922.18843.33274.36642.70292.67164.3351
H93.35653.33272.18841.07922.26554.36644.33512.67162.7029
H102.20773.28393.31102.26481.08102.66794.29994.33512.7029

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 108.948 C1 C2 H7 126.254
C1 C5 C4 108.948 C1 C5 H10 126.254
C2 C1 C5 107.207 C2 C1 H6 126.397
C2 C3 C4 107.449 C2 C3 H8 125.015
C3 C2 H7 124.798 C3 C4 C5 107.449
C3 C4 H9 127.536 C4 C3 H8 127.536
C4 C5 H10 124.798 C5 C1 H6 126.397
C5 C4 H9 125.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability