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

using model chemistry: MP2/6-31G(2df,p)

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 MP2/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-192.933303
Energy at 298.15K-192.938236
HF Energy-192.211138
Nuclear repulsion energy149.457081
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 MP2/6-31G(2df,p)
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 3325 3140 0.06      
2 A1 3310 3126 1.68      
3 A1 3280 3098 0.78      
4 A1 1579 1491 0.37      
5 A1 1476 1394 4.08      
6 A1 1185 1119 2.14      
7 A1 1107 1045 9.13      
8 A1 1073 1013 12.20      
9 A1 849 802 0.30      
10 A2 917 866 0.00      
11 A2 875 827 0.00      
12 A2 541 511 0.00      
13 B1 963 910 4.73      
14 B1 779 736 25.73      
15 B1 707 668 58.91      
16 B1 521 492 9.84      
17 B2 5751 5431 55621.81      
18 B2 3289 3107 37.10      
19 B2 3278 3096 31.57      
20 B2 1383 1306 98.95      
21 B2 1306 1233 0.57      
22 B2 1167 1102 10.28      
23 B2 970 916 5.31      
24 B2 856 808 8.27      

Unscaled Zero Point Vibrational Energy (zpe) 20241.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 19118.3 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 MP2/6-31G(2df,p)
ABC
0.31303 0.28696 0.14971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.216
C2 0.000 1.113 0.391
C3 0.000 0.684 -1.001
C4 0.000 -0.684 -1.001
C5 0.000 -1.113 0.391
H6 0.000 0.000 2.294
H7 0.000 2.145 0.715
H8 0.000 1.341 -1.857
H9 0.000 -1.341 -1.857
H10 0.000 -2.145 0.715

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.38552.32022.32021.38551.07742.20243.35303.35302.2024
C21.38551.45662.27302.22612.20411.08132.25963.32803.2738
C32.32021.45661.36782.27303.36472.25351.07922.19843.3084
C42.32022.27301.36781.45663.36473.30842.19841.07922.2535
C51.38552.22612.27301.45662.20413.27383.32802.25961.0813
H61.07742.20413.36473.36472.20412.66294.36184.36182.6629
H72.20241.08132.25353.30843.27382.66292.69484.33184.2893
H83.35302.25961.07922.19843.32804.36182.69482.68184.3318
H93.35303.32802.19841.07922.25964.36184.33182.68182.6948
H102.20243.27383.30842.25351.08132.66294.28934.33182.6948

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 109.416 C1 C2 H7 126.015
C1 C5 C4 109.416 C1 C5 H10 126.015
C2 C1 C5 106.901 C2 C1 H6 126.550
C2 C3 C4 107.134 C2 C3 H8 125.366
C3 C2 H7 124.569 C3 C4 C5 107.134
C3 C4 H9 127.501 C4 C3 H8 127.501
C4 C5 H10 124.569 C5 C1 H6 126.550
C5 C4 H9 125.366
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability