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

using model chemistry: MP2=FULL/TZVP

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-192.988080
Energy at 298.15K-192.991860
HF Energy-192.250382
Nuclear repulsion energy149.559249
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/TZVP
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 3312 3155 0.17      
2 A1 3298 3142 3.13      
3 A1 3272 3117 0.82      
4 A1 1580 1505 1.81      
5 A1 1479 1409 5.08      
6 A1 1184 1128 2.84      
7 A1 1109 1057 11.78      
8 A1 1069 1018 14.58      
9 A1 858 818 0.26      
10 A2 762 726 0.00      
11 A2 628 599 0.00      
12 A2 87 83 0.00      
13 B1 737 702 34.71      
14 B1 633 603 103.88      
15 B1 547 521 0.87      
16 B1 258 246 10.89      
17 B2 6693 6377 132012.20      
18 B2 3279 3124 62.34      
19 B2 3270 3115 13.27      
20 B2 1395 1329 103.64      
21 B2 1321 1258 0.81      
22 B2 1177 1122 14.41      
23 B2 968 922 5.65      
24 B2 866 825 9.59      

Unscaled Zero Point Vibrational Energy (zpe) 19889.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 18948.8 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/TZVP
ABC
0.31338 0.28736 0.14990

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.215
C2 0.000 1.114 0.392
C3 0.000 0.682 -1.000
C4 0.000 -0.682 -1.000
C5 0.000 -1.114 0.392
H6 0.000 0.000 2.291
H7 0.000 2.143 0.717
H8 0.000 1.336 -1.857
H9 0.000 -1.336 -1.857
H10 0.000 -2.143 0.717

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38492.31752.31751.38491.07652.20013.34993.34992.2001
C21.38491.45672.27192.22712.20211.07962.25953.32533.2727
C32.31751.45671.36482.27193.36132.25411.07802.19323.3061
C42.31752.27191.36481.45673.36133.30612.19321.07802.2541
C51.38492.22712.27191.45672.20213.27273.32532.25951.0796
H61.07652.20213.36133.36132.20212.65924.35834.35832.6592
H72.20011.07962.25413.30613.27272.65922.69734.32794.2860
H83.34992.25951.07802.19323.32534.35832.69732.67274.3279
H93.34993.32532.19321.07802.25954.35834.32792.67272.6973
H102.20013.27273.30612.25411.07962.65924.28604.32792.6973

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 109.263 C1 C2 H7 125.982
C1 C5 C4 109.263 C1 C5 H10 125.982
C2 C1 C5 107.044 C2 C1 H6 126.478
C2 C3 C4 107.215 C2 C3 H8 125.440
C3 C2 H7 124.756 C3 C4 C5 107.215
C3 C4 H9 127.345 C4 C3 H8 127.345
C4 C5 H10 124.756 C5 C1 H6 126.478
C5 C4 H9 125.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability