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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-192.946900
Energy at 298.15K-192.951711
HF Energy-192.224969
Nuclear repulsion energy149.053728
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/6-311G*
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 3295 3121 0.66      
2 A1 3281 3107 5.16      
3 A1 3257 3085 1.11      
4 A1 1580 1496 0.33      
5 A1 1483 1405 4.26      
6 A1 1185 1123 2.53      
7 A1 1104 1046 11.11      
8 A1 1071 1014 16.29      
9 A1 856 810 0.30      
10 A2 847 802 0.00      
11 A2 815 772 0.00      
12 A2 520 492 0.00      
13 B1 881 835 7.16      
14 B1 736 697 50.86      
15 B1 664 629 82.70      
16 B1 500 474 14.74      
17 B2 5751 5447 64822.98      
18 B2 3262 3089 99.35      
19 B2 3254 3082 3.47      
20 B2 1391 1317 109.78      
21 B2 1309 1240 0.61      
22 B2 1173 1111 14.32      
23 B2 969 918 4.40      
24 B2 863 817 8.52      

Unscaled Zero Point Vibrational Energy (zpe) 20022.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 18963.5 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/6-311G*
ABC
0.31119 0.28555 0.14891

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.219
C2 0.000 1.117 0.392
C3 0.000 0.685 -1.003
C4 0.000 -0.685 -1.003
C5 0.000 -1.117 0.392
H6 0.000 0.000 2.300
H7 0.000 2.151 0.720
H8 0.000 1.341 -1.864
H9 0.000 -1.341 -1.864
H10 0.000 -2.151 0.720

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38972.32502.32501.38971.08082.20783.36203.36202.2078
C21.38971.46042.27932.23422.21051.08402.26743.33673.2840
C32.32501.46041.37082.27933.37292.26121.08242.20193.3179
C42.32502.27931.37081.46043.37293.31792.20191.08242.2612
C51.38972.23422.27931.46042.21053.28403.33672.26741.0840
H61.08082.21053.37293.37292.21052.66874.37444.37442.6687
H72.20781.08402.26123.31793.28402.66872.70744.34354.3011
H83.36202.26741.08242.20193.33674.37442.70742.68214.3435
H93.36203.33672.20191.08242.26744.37444.34352.68212.7074
H102.20783.28403.31792.26121.08402.66874.30114.34352.7074

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 109.305 C1 C2 H7 125.934
C1 C5 C4 109.305 C1 C5 H10 125.934
C2 C1 C5 107.000 C2 C1 H6 126.500
C2 C3 C4 107.195 C2 C3 H8 125.524
C3 C2 H7 124.761 C3 C4 C5 107.195
C3 C4 H9 127.281 C4 C3 H8 127.281
C4 C5 H10 124.761 C5 C1 H6 126.500
C5 C4 H9 125.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability