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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-192.854351
Energy at 298.15K-192.859224
HF Energy-192.200617
Nuclear repulsion energy149.473611
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 3352 3133 0.67      
2 A1 3338 3119 5.29      
3 A1 3310 3093 1.38      
4 A1 1613 1507 0.49      
5 A1 1516 1416 4.14      
6 A1 1197 1119 1.97      
7 A1 1126 1052 8.87      
8 A1 1087 1015 10.54      
9 A1 862 806 0.33      
10 A2 865 808 0.00      
11 A2 851 795 0.00      
12 A2 524 489 0.00      
13 B1 908 849 6.21      
14 B1 753 703 29.78      
15 B1 688 643 60.57      
16 B1 506 473 11.91      
17 B2 5420 5064 48413.32      
18 B2 3318 3100 66.75      
19 B2 3308 3091 34.82      
20 B2 1422 1329 95.07      
21 B2 1340 1252 0.37      
22 B2 1195 1116 12.89      
23 B2 985 921 5.66      
24 B2 871 813 8.74      

Unscaled Zero Point Vibrational Energy (zpe) 20176.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18852.7 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
0.31286 0.28711 0.14972

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 1.216
C2 0.000 1.114 0.391
C3 0.000 0.683 -1.000
C4 0.000 -0.683 -1.000
C5 0.000 -1.114 0.391
H6 0.000 0.000 2.292
H7 0.000 2.144 0.716
H8 0.000 1.337 -1.857
H9 0.000 -1.337 -1.857
H10 0.000 -2.144 0.716

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38652.31952.31951.38651.07572.20113.35123.35122.2011
C21.38651.45682.27352.22882.20321.07912.25903.32613.2741
C32.31951.45681.36692.27353.36242.25331.07732.19453.3072
C42.31952.27351.36691.45683.36243.30722.19451.07732.2533
C51.38652.22882.27351.45682.20323.27413.32612.25901.0791
H61.07572.20323.36243.36242.20322.66054.35874.35872.6605
H72.20111.07912.25333.30723.27412.66052.69614.32824.2871
H83.35122.25901.07732.19453.32614.35872.69612.67414.3282
H93.35123.32612.19451.07732.25904.35874.32822.67412.6961
H102.20113.27413.30722.25331.07912.66054.28714.32822.6961

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 109.303 C1 C2 H7 125.981
C1 C5 C4 109.303 C1 C5 H10 125.981
C2 C1 C5 106.980 C2 C1 H6 126.510
C2 C3 C4 107.207 C2 C3 H8 125.441
C3 C2 H7 124.716 C3 C4 C5 107.207
C3 C4 H9 127.353 C4 C3 H8 127.353
C4 C5 H10 124.716 C5 C1 H6 126.510
C5 C4 H9 125.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability