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

using model chemistry: MP2/aug-cc-pVDZ

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-192.857416
Energy at 298.15K-192.862243
HF Energy-192.212652
Nuclear repulsion energy148.038939
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/aug-cc-pVDZ
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 3297 3162 0.15      
2 A1 3281 3147 2.86      
3 A1 3255 3122 0.79      
4 A1 1543 1480 4.12      
5 A1 1460 1400 6.60      
6 A1 1172 1123 2.21      
7 A1 1081 1037 7.75      
8 A1 1053 1010 17.62      
9 A1 839 805 0.33      
10 A2 865 830 0.00      
11 A2 827 793 0.00      
12 A2 522 500 0.00      
13 B1 903 866 5.31      
14 B1 744 713 46.96      
15 B1 667 639 81.21      
16 B1 502 481 11.82      
17 B2 5051 4844 37469.04      
18 B2 3262 3128 77.14      
19 B2 3253 3119 14.92      
20 B2 1354 1298 89.21      
21 B2 1262 1210 0.54      
22 B2 1144 1097 14.28      
23 B2 956 917 4.45      
24 B2 845 811 7.72      

Unscaled Zero Point Vibrational Energy (zpe) 19567.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 18765.5 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/aug-cc-pVDZ
ABC
0.30653 0.28215 0.14692

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.227
C2 0.000 1.125 0.394
C3 0.000 0.692 -1.008
C4 0.000 -0.692 -1.008
C5 0.000 -1.125 0.394
H6 0.000 0.000 2.315
H7 0.000 2.166 0.724
H8 0.000 1.352 -1.876
H9 0.000 -1.352 -1.876
H10 0.000 -2.166 0.724

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.39962.33992.33991.39961.08862.22343.38483.38482.2234
C21.39961.46762.29512.24952.22641.09202.28143.35993.3070
C32.33991.46761.38402.29513.39512.27441.09042.22083.3418
C42.33992.29511.38401.46763.39513.34182.22081.09042.2744
C51.39962.24952.29511.46762.22643.30703.35992.28141.0920
H61.08862.22643.39513.39512.22642.68764.40434.40432.6876
H72.22341.09202.27443.34183.30702.68762.72434.37464.3315
H83.38482.28141.09042.22083.35994.40432.72432.70464.3746
H93.38483.35992.22081.09042.28144.40434.37462.70462.7243
H102.22343.30703.34182.27441.09202.68764.33154.37462.7243

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 109.370 C1 C2 H7 125.892
C1 C5 C4 109.370 C1 C5 H10 125.892
C2 C1 C5 106.961 C2 C1 H6 126.520
C2 C3 C4 107.150 C2 C3 H8 125.579
C3 C2 H7 124.738 C3 C4 C5 107.150
C3 C4 H9 127.272 C4 C3 H8 127.272
C4 C5 H10 124.738 C5 C1 H6 126.520
C5 C4 H9 125.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability