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

using model chemistry: MP2=FULL/cc-pVTZ

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-193.091783
Energy at 298.15K-193.096746
HF Energy-192.256537
Nuclear repulsion energy150.088898
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/cc-pVTZ
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 3322 3154 0.04      
2 A1 3308 3140 2.18      
3 A1 3277 3112 0.62      
4 A1 1581 1501 1.20      
5 A1 1482 1407 4.87      
6 A1 1191 1131 2.40      
7 A1 1106 1050 8.41      
8 A1 1073 1019 16.76      
9 A1 855 812 0.29      
10 A2 925 878 0.00      
11 A2 880 836 0.00      
12 A2 544 517 0.00      
13 B1 973 923 5.00      
14 B1 779 740 35.28      
15 B1 706 670 79.79      
16 B1 522 495 11.11      
17 B2 8724 8283 320973.10      
18 B2 3287 3120 51.31      
19 B2 3275 3110 8.33      
20 B2 1392 1321 100.51      
21 B2 1312 1246 0.58      
22 B2 1177 1118 13.54      
23 B2 968 919 5.54      
24 B2 863 820 8.15      

Unscaled Zero Point Vibrational Energy (zpe) 21761.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20659.9 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/cc-pVTZ
ABC
0.31540 0.28947 0.15094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.211
C2 0.000 1.110 0.390
C3 0.000 0.681 -0.996
C4 0.000 -0.681 -0.996
C5 0.000 -1.110 0.390
H6 0.000 0.000 2.282
H7 0.000 2.133 0.713
H8 0.000 1.331 -1.849
H9 0.000 -1.331 -1.849
H10 0.000 -2.133 0.713

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38102.31042.31041.38101.07062.19083.33753.33752.1908
C21.38101.45042.26462.21962.19391.07372.24953.31193.2594
C32.31041.45041.36292.26463.34832.24301.07212.18573.2934
C42.31042.26461.36291.45043.34833.29342.18571.07212.2430
C51.38102.21962.26461.45042.19393.25943.31192.24951.0737
H61.07062.19393.34833.34832.19392.64804.34034.34032.6480
H72.19081.07372.24303.29343.25942.64802.68534.30924.2669
H83.33752.24951.07212.18573.31194.34032.68532.66194.3092
H93.33753.31192.18571.07212.24954.34034.30922.66192.6853
H102.19083.25943.29342.24301.07372.64804.26694.30922.6853

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 109.347 C1 C2 H7 125.914
C1 C5 C4 109.347 C1 C5 H10 125.914
C2 C1 C5 106.951 C2 C1 H6 126.525
C2 C3 C4 107.178 C2 C3 H8 125.533
C3 C2 H7 124.739 C3 C4 C5 107.178
C3 C4 H9 127.290 C4 C3 H8 127.290
C4 C5 H10 124.739 C5 C1 H6 126.525
C5 C4 H9 125.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability